N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide

C21H21N7O4 — CID 58710549

IUPACN-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc([C@@H](C)NC(=O)c3ncnc4c3NCC(=O)N4)on2)cc1C
InChIInChI=1S/C21H21N7O4/c1-10-4-5-13(6-11(10)2)26-20(30)14-7-15(32-28-14)12(3)25-21(31)18-17-19(24-9-23-18)27-16(29)8-22-17/h4-7,9,12,22H,8H2,1-3H3,(H,25,31)(H,26,30)(H,23,24,27,29)/t12-/m1/s1
InChIKeyOJWVETSMXODYAB-GFCCVEGCSA-N
MW435.44 g/mol
LogP2.19
Rot. Bonds5

About N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide

N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 58710549) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide
PubChem CID58710549
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC NameN-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc([C@@H](C)NC(=O)c3ncnc4c3NCC(=O)N4)on2)cc1C
InChIInChI=1S/C21H21N7O4/c1-10-4-5-13(6-11(10)2)26-20(30)14-7-15(32-28-14)12(3)25-21(31)18-17-19(24-9-23-18)27-16(29)8-22-17/h4-7,9,12,22H,8H2,1-3H3,(H,25,31)(H,26,30)(H,23,24,27,29)/t12-/m1/s1
InChIKeyOJWVETSMXODYAB-GFCCVEGCSA-N
XLogP2.19
TPSA151.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide (CID 58710549) is N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide is Cc1ccc(NC(=O)c2cc([C@@H](C)NC(=O)c3ncnc4c3NCC(=O)N4)on2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is OJWVETSMXODYAB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N7O4/c1-10-4-5-13(6-11(10)2)26-20(30)14-7-15(32-28-14)12(3)25-21(31)18-17-19(24-9-23-18)27-16(29)8-22-17/h4-7,9,12,22H,8H2,1-3H3,(H,25,31)(H,26,30)(H,23,24,27,29)/t12-/m1/s1.
What are the key properties of N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide?
N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-5-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pteridine-4-carbonyl)amino]ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 58710549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).