4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C23H20FN9O3 — CID 25006108

IUPAC4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C(N)=O)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F
InChIInChI=1S/C23H20FN9O3/c1-12-8-13(2-7-16(12)24)10-26-22(35)17-9-18(28-11-27-17)23(36)29-19(20(25)34)14-3-5-15(6-4-14)21-30-32-33-31-21/h2-9,11,19H,10H2,1H3,(H2,25,34)(H,26,35)(H,29,36)(H,30,31,32,33)/t19-/m1/s1
InChIKeyKOEZXLUKYBYSQN-LJQANCHMSA-N
MW489.47 g/mol
LogP0.99
Rot. Bonds8

About 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 25006108) has the molecular formula C23H20FN9O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID25006108
Molecular FormulaC23H20FN9O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C(N)=O)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F
InChIInChI=1S/C23H20FN9O3/c1-12-8-13(2-7-16(12)24)10-26-22(35)17-9-18(28-11-27-17)23(36)29-19(20(25)34)14-3-5-15(6-4-14)21-30-32-33-31-21/h2-9,11,19H,10H2,1H3,(H2,25,34)(H,26,35)(H,29,36)(H,30,31,32,33)/t19-/m1/s1
InChIKeyKOEZXLUKYBYSQN-LJQANCHMSA-N
XLogP0.99
TPSA181.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 25006108) is 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C(N)=O)c3ccc(-c4nn[nH]n4)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is KOEZXLUKYBYSQN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20FN9O3/c1-12-8-13(2-7-16(12)24)10-26-22(35)17-9-18(28-11-27-17)23(36)29-19(20(25)34)14-3-5-15(6-4-14)21-30-32-33-31-21/h2-9,11,19H,10H2,1H3,(H2,25,34)(H,26,35)(H,29,36)(H,30,31,32,33)/t19-/m1/s1.
What are the key properties of 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 489.47 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 25006108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).