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

C26H22Cl2N6O3 — CID 167416507

IUPAC7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccnnc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C26H22Cl2N6O3/c1-37-19-5-2-16(3-6-19)13-29-26-32-23-15-33(24(35)17-4-7-21(27)22(28)12-17)11-9-20(23)25(36)34(26)18-8-10-30-31-14-18/h2-8,10,12,14H,9,11,13,15H2,1H3,(H,29,32)
InChIKeyGYWIOARKVPCBAL-UHFFFAOYSA-N
MW537.41 g/mol
LogP4.15
Rot. Bonds6

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

7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 167416507) has the molecular formula C26H22Cl2N6O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID167416507
Molecular FormulaC26H22Cl2N6O3
Molecular Weight537.41 g/mol
Exact Mass536.11
IUPAC Name7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccnnc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C26H22Cl2N6O3/c1-37-19-5-2-16(3-6-19)13-29-26-32-23-15-33(24(35)17-4-7-21(27)22(28)12-17)11-9-20(23)25(36)34(26)18-8-10-30-31-14-18/h2-8,10,12,14H,9,11,13,15H2,1H3,(H,29,32)
InChIKeyGYWIOARKVPCBAL-UHFFFAOYSA-N
XLogP4.15
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 167416507) is 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COc1ccc(CNc2nc3c(c(=O)n2-c2ccnnc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GYWIOARKVPCBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O3/c1-37-19-5-2-16(3-6-19)13-29-26-32-23-15-33(24(35)17-4-7-21(27)22(28)12-17)11-9-20(23)25(36)34(26)18-8-10-30-31-14-18/h2-8,10,12,14H,9,11,13,15H2,1H3,(H,29,32).
What are the key properties of 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 537.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorobenzoyl)-2-[(4-methoxyphenyl)methylamino]-3-pyridazin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167416507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).