1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one

C31H30N4O2 — CID 157328560

IUPAC1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCc1nc2c(c(-c3ccccc3)n1)CN(C(=O)Cc1ccc(CC(=O)CCc3cccnc3)cc1)CC2
InChIInChI=1S/C31H30N4O2/c1-22-33-29-15-17-35(21-28(29)31(34-22)26-7-3-2-4-8-26)30(37)19-24-11-9-23(10-12-24)18-27(36)14-13-25-6-5-16-32-20-25/h2-12,16,20H,13-15,17-19,21H2,1H3
InChIKeyBEZYXPGRWHYWSP-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.72
Rot. Bonds8

About 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 157328560) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID157328560
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCc1nc2c(c(-c3ccccc3)n1)CN(C(=O)Cc1ccc(CC(=O)CCc3cccnc3)cc1)CC2
InChIInChI=1S/C31H30N4O2/c1-22-33-29-15-17-35(21-28(29)31(34-22)26-7-3-2-4-8-26)30(37)19-24-11-9-23(10-12-24)18-27(36)14-13-25-6-5-16-32-20-25/h2-12,16,20H,13-15,17-19,21H2,1H3
InChIKeyBEZYXPGRWHYWSP-UHFFFAOYSA-N
XLogP4.72
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one with MolForge

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Related Compounds

1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42786598
3-(2-fluorophenyl)-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131697311
1-[4-[(3-fluoro-2-phenylphenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 157283827
3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
CID 19883239
N-methyl-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-phenylbenzenesulfonamide
CID 153188468
3-methylsulfonyl-1-(4-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 131696941
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-phenylethanone
CID 59128876
4-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)phenol
CID 137299237

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 157328560) is 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one is Cc1nc2c(c(-c3ccccc3)n1)CN(C(=O)Cc1ccc(CC(=O)CCc3cccnc3)cc1)CC2.
What is the InChIKey of 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is BEZYXPGRWHYWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-22-33-29-15-17-35(21-28(29)31(34-22)26-7-3-2-4-8-26)30(37)19-24-11-9-23(10-12-24)18-27(36)14-13-25-6-5-16-32-20-25/h2-12,16,20H,13-15,17-19,21H2,1H3.
What are the key properties of 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 490.61 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-oxoethyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 157328560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).