2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide

C31H32N4O4 — CID 174372633

IUPAC2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide
SMILESCCCCCCC(C(=O)NC(C1=CC=CC(=O)C1=O)c1ccccc1)n1c(-c2ccccc2)ncc(N)c1=O
InChIInChI=1S/C31H32N4O4/c1-2-3-4-11-18-25(35-29(22-15-9-6-10-16-22)33-20-24(32)31(35)39)30(38)34-27(21-13-7-5-8-14-21)23-17-12-19-26(36)28(23)37/h5-10,12-17,19-20,25,27H,2-4,11,18,32H2,1H3,(H,34,38)
InChIKeyLQZSXXLVXFHNOY-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.50
Rot. Bonds11

About 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide

2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide (PubChem CID 174372633) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide.

Molecular Properties

Compound Name2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide
PubChem CID174372633
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide
SMILESCCCCCCC(C(=O)NC(C1=CC=CC(=O)C1=O)c1ccccc1)n1c(-c2ccccc2)ncc(N)c1=O
InChIInChI=1S/C31H32N4O4/c1-2-3-4-11-18-25(35-29(22-15-9-6-10-16-22)33-20-24(32)31(35)39)30(38)34-27(21-13-7-5-8-14-21)23-17-12-19-26(36)28(23)37/h5-10,12-17,19-20,25,27H,2-4,11,18,32H2,1H3,(H,34,38)
InChIKeyLQZSXXLVXFHNOY-UHFFFAOYSA-N
XLogP4.50
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide 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

tert-butyl N-[1-[1-[(5,6-dioxocyclohexa-1,3-dien-1-yl)methylamino]-1-oxononan-4-yl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70239619
5-amino-3-ethyl-2-phenylpyrimidin-4-one
CID 142150643
1-phenylnonylcarbamic acid
CID 67252081
1-phenyloctylcarbamic acid
CID 90271204
1-phenylhexylcarbamic acid
CID 21477897
2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
CID 67769902
(2S)-2-amino-N-octan-2-yl-2-phenylacetamide
CID 104897331
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-(4-chloro-3-oxo-1-phenylbutan-2-yl)acetamide;hydrochloride
CID 23073095
1,1-diamino-4-phenylhexadecan-2-one
CID 70443579
7-phenyldodecyl hydrogen carbonate
CID 67181032
4-amino-N-octan-2-yl-4-phenylbutanamide
CID 63323854
N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide
CID 23373489

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide?
The IUPAC name of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide (CID 174372633) is 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide.
What is the SMILES notation for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide?
The canonical SMILES for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide is CCCCCCC(C(=O)NC(C1=CC=CC(=O)C1=O)c1ccccc1)n1c(-c2ccccc2)ncc(N)c1=O.
What is the InChIKey of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide?
The InChIKey is LQZSXXLVXFHNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-2-3-4-11-18-25(35-29(22-15-9-6-10-16-22)33-20-24(32)31(35)39)30(38)34-27(21-13-7-5-8-14-21)23-17-12-19-26(36)28(23)37/h5-10,12-17,19-20,25,27H,2-4,11,18,32H2,1H3,(H,34,38).
What are the key properties of 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide?
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide has a molecular weight of 524.62 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[(5,6-dioxocyclohexa-1,3-dien-1-yl)-phenylmethyl]octanamide is sourced from PubChem (CID 174372633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).