N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide

C38H31N7O6 — CID 172964660

IUPACN-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cnc(/C=N/O)[nH]c1=O.O=Cc1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H16N4O3.C19H15N3O3/c24-18-15(11-20-16(22-18)12-21-26)19(25)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;23-12-16-20-11-15(18(24)21-16)19(25)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17,26H,(H,23,25)(H,20,22,24);1-12,17H,(H,22,25)(H,20,21,24)/b21-12+;
InChIKeyMQMNBAGJSSDGMD-BFVDCFMLSA-N
MW681.71 g/mol
LogP4.20
Rot. Bonds10

About N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 172964660) has the molecular formula C38H31N7O6 and a molecular weight of 681.71 g/mol. Its IUPAC name is N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID172964660
Molecular FormulaC38H31N7O6
Molecular Weight681.71 g/mol
Exact Mass681.23
IUPAC NameN-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cnc(/C=N/O)[nH]c1=O.O=Cc1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C19H16N4O3.C19H15N3O3/c24-18-15(11-20-16(22-18)12-21-26)19(25)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;23-12-16-20-11-15(18(24)21-16)19(25)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17,26H,(H,23,25)(H,20,22,24);1-12,17H,(H,22,25)(H,20,21,24)/b21-12+;
InChIKeyMQMNBAGJSSDGMD-BFVDCFMLSA-N
XLogP4.20
TPSA199.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.71
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 89464424
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
5-N-benzhydryl-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 90341537
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
CID 71533348
5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
CID 148748647
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159834093
N-benzhydryl-6-oxo-2-(5-oxo-1,3-oxazolidine-3-carbonyl)-1H-pyrimidine-5-carboxamide
CID 121269613
N-benzhydryl-2,4-dimethylpyrimidine-5-carboxamide
CID 92648536
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 129057663
ethyl 3-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-1,2-oxazole-5-carboxylate
CID 89470833
N-[bis(4-fluorophenyl)methyl]-2-ethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 90346975

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 172964660) is N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)c1cnc(/C=N/O)[nH]c1=O.O=Cc1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is MQMNBAGJSSDGMD-BFVDCFMLSA-N. The full InChI is InChI=1S/C19H16N4O3.C19H15N3O3/c24-18-15(11-20-16(22-18)12-21-26)19(25)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14;23-12-16-20-11-15(18(24)21-16)19(25)22-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17,26H,(H,23,25)(H,20,22,24);1-12,17H,(H,22,25)(H,20,21,24)/b21-12+;.
What are the key properties of N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 681.71 g/mol, XLogP of 4.20, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide;N-benzhydryl-2-[(E)-hydroxyiminomethyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 172964660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).