[(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C102H103F4N23O14 — CID 172955360

About [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

[(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 172955360) has the molecular formula C102H103F4N23O14 and a molecular weight of 1951.08 g/mol. Its IUPAC name is [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 172955360
• Molecular Formula: C102H103F4N23O14
• Molecular Weight: 1951.08 g/mol
• Exact Mass: 1949.80
• IUPAC Name: [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• SMILES: CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4noc(=O)[nH]4)cc3)ncn2)ccc1F.CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(/C(N)=N/O)cc3)ncn2)ccc1F.CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(/C(N)=N/OC(=O)OCC(C)C)cc3)ncn2)ccc1F.CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F
• InChI: InChI=1S/C29H33FN6O5.C25H23FN6O4.C24H25FN6O3.C24H22FN5O2/c1-5-20-12-19(6-11-23(20)30)14-32-27(37)24-13-25(34-16-33-24)28(38)35-18(4)21-7-9-22(10-8-21)26(31)36-41-29(39)40-15-17(2)3;1-3-16-10-15(4-9-19(16)26)12-27-23(33)20-11-21(29-13-28-20)24(34)30-14(2)17-5-7-18(8-6-17)22-31-25(35)36-32-22;1-3-16-10-15(4-9-19(16)25)12-27-23(32)20-11-21(29-13-28-20)24(33)30-14(2)17-5-7-18(8-6-17)22(26)31-34;1-3-18-10-17(6-9-20(18)25)13-27-23(31)21-11-22(29-14-28-21)24(32)30-15(2)19-7-4-16(12-26)5-8-19/h6-13,16-18H,5,14-15H2,1-4H3,(H2,31,36)(H,32,37)(H,35,38);4-11,13-14H,3,12H2,1-2H3,(H,27,33)(H,30,34)(H,31,32,35);4-11,13-14,34H,3,12H2,1-2H3,(H2,26,31)(H,27,32)(H,30,33);4-11,14-15H,3,13H2,1-2H3,(H,27,31)(H,30,32)/t18-;2*14-;15-/m0000/s1
• InChIKey: KATOYJDTUSLBOD-IEOLVLLSSA-N
• XLogP: 13.14
• TPSA: 551.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1951.08
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 172955360) is [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(-c4noc(=O)[nH]4)cc3)ncn2)ccc1F.CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(/C(N)=N/O)cc3)ncn2)ccc1F.CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(/C(N)=N/OC(=O)OCC(C)C)cc3)ncn2)ccc1F.CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F.

What is the InChIKey of [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is KATOYJDTUSLBOD-IEOLVLLSSA-N. The full InChI is InChI=1S/C29H33FN6O5.C25H23FN6O4.C24H25FN6O3.C24H22FN5O2/c1-5-20-12-19(6-11-23(20)30)14-32-27(37)24-13-25(34-16-33-24)28(38)35-18(4)21-7-9-22(10-8-21)26(31)36-41-29(39)40-15-17(2)3;1-3-16-10-15(4-9-19(16)26)12-27-23(33)20-11-21(29-13-28-20)24(34)30-14(2)17-5-7-18(8-6-17)22-31-25(35)36-32-22;1-3-16-10-15(4-9-19(16)25)12-27-23(32)20-11-21(29-13-28-20)24(33)30-14(2)17-5-7-18(8-6-17)22(26)31-34;1-3-18-10-17(6-9-20(18)25)13-27-23(31)21-11-22(29-14-28-21)24(32)30-15(2)19-7-4-16(12-26)5-8-19/h6-13,16-18H,5,14-15H2,1-4H3,(H2,31,36)(H,32,37)(H,35,38);4-11,13-14H,3,12H2,1-2H3,(H,27,33)(H,30,34)(H,31,32,35);4-11,13-14,34H,3,12H2,1-2H3,(H2,26,31)(H,27,32)(H,30,33);4-11,14-15H,3,13H2,1-2H3,(H,27,31)(H,30,32)/t18-;2*14-;15-/m0000/s1.

What are the key properties of [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

[(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 1951.08 g/mol, XLogP of 13.14, 34 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[4-[(1S)-1-[[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]amino] 2-methylpropyl carbonate;4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(3-ethyl-4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 172955360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).