6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one

C23H25ClN4O3 — CID 24743293

IUPAC6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESO=c1c2nc(NC3CCOCC3)ncc2cc(-c2ccccc2Cl)n1CC1CCCO1
InChIInChI=1S/C23H25ClN4O3/c24-19-6-2-1-5-18(19)20-12-15-13-25-23(26-16-7-10-30-11-8-16)27-21(15)22(29)28(20)14-17-4-3-9-31-17/h1-2,5-6,12-13,16-17H,3-4,7-11,14H2,(H,25,26,27)
InChIKeyJNBALFCDDKBILB-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.88
Rot. Bonds5

About 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one

6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 24743293) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID24743293
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESO=c1c2nc(NC3CCOCC3)ncc2cc(-c2ccccc2Cl)n1CC1CCCO1
InChIInChI=1S/C23H25ClN4O3/c24-19-6-2-1-5-18(19)20-12-15-13-25-23(26-16-7-10-30-11-8-16)27-21(15)22(29)28(20)14-17-4-3-9-31-17/h1-2,5-6,12-13,16-17H,3-4,7-11,14H2,(H,25,26,27)
InChIKeyJNBALFCDDKBILB-UHFFFAOYSA-N
XLogP3.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-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 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one (CID 24743293) is 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one is O=c1c2nc(NC3CCOCC3)ncc2cc(-c2ccccc2Cl)n1CC1CCCO1.
What is the InChIKey of 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is JNBALFCDDKBILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c24-19-6-2-1-5-18(19)20-12-15-13-25-23(26-16-7-10-30-11-8-16)27-21(15)22(29)28(20)14-17-4-3-9-31-17/h1-2,5-6,12-13,16-17H,3-4,7-11,14H2,(H,25,26,27).
What are the key properties of 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one?
6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 440.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-(oxan-4-ylamino)-7-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 24743293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).