4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide

C24H22FN5O2 — CID 58916888

IUPAC4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F
InChIInChI=1S/C24H22FN5O2/c1-3-18-10-17(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/h4-11,14-15H,3,13H2,1-2H3,(H,27,31)(H,30,32)/t15-/m0/s1
InChIKeyIUNGYHAOIXWDFJ-HNNXBMFYSA-N
MW431.47 g/mol
LogP3.47
Rot. Bonds7

About 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58916888) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58916888
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F
InChIInChI=1S/C24H22FN5O2/c1-3-18-10-17(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/h4-11,14-15H,3,13H2,1-2H3,(H,27,31)(H,30,32)/t15-/m0/s1
InChIKeyIUNGYHAOIXWDFJ-HNNXBMFYSA-N
XLogP3.47
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
6-amino-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide;ethane
CID 143601893
6-chloro-N-[(4-cyanophenyl)methyl]pyrimidine-4-carboxamide
CID 89292810
4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502248
6-N-benzyl-4-N-[(4-cyanophenyl)-dideuteriomethyl]pyrimidine-4,6-dicarboxamide
CID 118410976
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
N-[(4-cyanophenyl)methyl]-6-[(2-phenylacetyl)amino]pyrimidine-4-carboxamide
CID 70306936

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 58916888) is 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is CCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C#N)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is IUNGYHAOIXWDFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-3-18-10-17(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/h4-11,14-15H,3,13H2,1-2H3,(H,27,31)(H,30,32)/t15-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 431.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58916888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).