6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C23H20F2N8O3 — CID 25005748

IUPAC6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2cccc(OC(F)F)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H20F2N8O3/c1-13(15-5-7-16(8-6-15)20-30-32-33-31-20)29-22(35)19-10-18(27-12-28-19)21(34)26-11-14-3-2-4-17(9-14)36-23(24)25/h2-10,12-13,23H,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33)/t13-/m0/s1
InChIKeyCYFMMFSVXRBCBR-ZDUSSCGKSA-N
MW494.46 g/mol
LogP2.68
Rot. Bonds9

About 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 25005748) has the molecular formula C23H20F2N8O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
PubChem CID25005748
Molecular FormulaC23H20F2N8O3
Molecular Weight494.46 g/mol
Exact Mass494.16
IUPAC Name6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2cccc(OC(F)F)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C23H20F2N8O3/c1-13(15-5-7-16(8-6-15)20-30-32-33-31-20)29-22(35)19-10-18(27-12-28-19)21(34)26-11-14-3-2-4-17(9-14)36-23(24)25/h2-10,12-13,23H,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33)/t13-/m0/s1
InChIKeyCYFMMFSVXRBCBR-ZDUSSCGKSA-N
XLogP2.68
TPSA147.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916816
methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
CID 58916770
6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162153529
6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 58916785
6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 161067274
4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502248
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
N-[[3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-4-(2H-tetrazol-5-yl)pyridine-2-carboxamide
CID 70269386
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
N-[(4-fluoro-3-methylphenyl)methyl]-6-[2-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]ethyl]pyrimidine-4-carboxamide
CID 143602052
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[1-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91276451
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522

Frequently Asked Questions

What is the IUPAC name of 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 25005748) is 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is C[C@H](NC(=O)c1cc(C(=O)NCc2cccc(OC(F)F)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is CYFMMFSVXRBCBR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20F2N8O3/c1-13(15-5-7-16(8-6-15)20-30-32-33-31-20)29-22(35)19-10-18(27-12-28-19)21(34)26-11-14-3-2-4-17(9-14)36-23(24)25/h2-10,12-13,23H,11H2,1H3,(H,26,34)(H,29,35)(H,30,31,32,33)/t13-/m0/s1.
What are the key properties of 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?
6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 494.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 25005748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).