7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C24H22Cl2N4O4 — CID 155113596

IUPAC7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(NC2COC2)nc2c(c1=O)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C24H22Cl2N4O4/c1-33-21-5-3-2-4-20(21)30-23(32)16-8-9-29(22(31)14-6-7-17(25)18(26)10-14)11-19(16)28-24(30)27-15-12-34-13-15/h2-7,10,15H,8-9,11-13H2,1H3,(H,27,28)
InChIKeyCUUMLBRYWZQKFJ-UHFFFAOYSA-N
MW501.37 g/mol
LogP3.56
Rot. Bonds5

About 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113596) has the molecular formula C24H22Cl2N4O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113596
Molecular FormulaC24H22Cl2N4O4
Molecular Weight501.37 g/mol
Exact Mass500.10
IUPAC Name7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(NC2COC2)nc2c(c1=O)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C24H22Cl2N4O4/c1-33-21-5-3-2-4-20(21)30-23(32)16-8-9-29(22(31)14-6-7-17(25)18(26)10-14)11-19(16)28-24(30)27-15-12-34-13-15/h2-7,10,15H,8-9,11-13H2,1H3,(H,27,28)
InChIKeyCUUMLBRYWZQKFJ-UHFFFAOYSA-N
XLogP3.56
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113596) is 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccccc1-n1c(NC2COC2)nc2c(c1=O)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CUUMLBRYWZQKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4/c1-33-21-5-3-2-4-20(21)30-23(32)16-8-9-29(22(31)14-6-7-17(25)18(26)10-14)11-19(16)28-24(30)27-15-12-34-13-15/h2-7,10,15H,8-9,11-13H2,1H3,(H,27,28).
What are the key properties of 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 501.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorobenzoyl)-3-(2-methoxyphenyl)-2-(oxetan-3-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).