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

C25H24Cl2N4O3 — CID 155113591

IUPAC3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)n2C2CC2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C25H24Cl2N4O3/c1-34-18-7-2-15(3-8-18)13-28-25-29-22-14-30(23(32)16-4-9-20(26)21(27)12-16)11-10-19(22)24(33)31(25)17-5-6-17/h2-4,7-9,12,17H,5-6,10-11,13-14H2,1H3,(H,28,29)
InChIKeyDFUGOEUWBWDLAS-UHFFFAOYSA-N
MW499.40 g/mol
LogP4.70
Rot. Bonds6

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

3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113591) has the molecular formula C25H24Cl2N4O3 and a molecular weight of 499.40 g/mol. Its IUPAC name is 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113591
Molecular FormulaC25H24Cl2N4O3
Molecular Weight499.40 g/mol
Exact Mass498.12
IUPAC Name3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)n2C2CC2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C25H24Cl2N4O3/c1-34-18-7-2-15(3-8-18)13-28-25-29-22-14-30(23(32)16-4-9-20(26)21(27)12-16)11-10-19(22)24(33)31(25)17-5-6-17/h2-4,7-9,12,17H,5-6,10-11,13-14H2,1H3,(H,28,29)
InChIKeyDFUGOEUWBWDLAS-UHFFFAOYSA-N
XLogP4.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113591) is 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(c(=O)n2C2CC2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DFUGOEUWBWDLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3/c1-34-18-7-2-15(3-8-18)13-28-25-29-22-14-30(23(32)16-4-9-20(26)21(27)12-16)11-10-19(22)24(33)31(25)17-5-6-17/h2-4,7-9,12,17H,5-6,10-11,13-14H2,1H3,(H,28,29).
What are the key properties of 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 499.40 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).