4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

C25H20ClN7O2 — CID 137305400

IUPAC4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cccc(-n2c(C3CCCN3c3ncnc4nc[nH]c(=O)c34)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H20ClN7O2/c1-14-5-2-6-15(11-14)33-22(31-17-8-3-7-16(26)19(17)25(33)35)18-9-4-10-32(18)23-20-21(27-12-29-23)28-13-30-24(20)34/h2-3,5-8,11-13,18H,4,9-10H2,1H3,(H,27,28,29,30,34)
InChIKeyZCAYCVWSMBGSQM-UHFFFAOYSA-N
MW485.94 g/mol
LogP3.72
Rot. Bonds3

About 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one

4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137305400) has the molecular formula C25H20ClN7O2 and a molecular weight of 485.94 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137305400
Molecular FormulaC25H20ClN7O2
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC Name4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cccc(-n2c(C3CCCN3c3ncnc4nc[nH]c(=O)c34)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C25H20ClN7O2/c1-14-5-2-6-15(11-14)33-22(31-17-8-3-7-16(26)19(17)25(33)35)18-9-4-10-32(18)23-20-21(27-12-29-23)28-13-30-24(20)34/h2-3,5-8,11-13,18H,4,9-10H2,1H3,(H,27,28,29,30,34)
InChIKeyZCAYCVWSMBGSQM-UHFFFAOYSA-N
XLogP3.72
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294823
5-chloro-3-piperidin-1-yl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321934
2-amino-4-[(2S)-2-(5-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294825
(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
CID 175123313
4-[(2S)-2-(8-chloro-1-oxo-2-pyridin-3-ylisoquinolin-3-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294796
4-[2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6-methyl-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 134427741
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294801
5-chloro-3-(oxan-4-yl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 78321634
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one
CID 90356544
5-chloro-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-pyrrolidin-3-ylquinazolin-4-one;hydrobromide
CID 90356543
5-chloro-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-[(3S)-pyrrolidin-3-yl]quinazolin-4-one;hydrobromide
CID 90356539
5-chloro-3-[(3R)-1-cyclopropylsulfonylpyrrolidin-3-yl]-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]quinazolin-4-one
CID 90356429

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 137305400) is 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is Cc1cccc(-n2c(C3CCCN3c3ncnc4nc[nH]c(=O)c34)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is ZCAYCVWSMBGSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN7O2/c1-14-5-2-6-15(11-14)33-22(31-17-8-3-7-16(26)19(17)25(33)35)18-9-4-10-32(18)23-20-21(27-12-29-23)28-13-30-24(20)34/h2-3,5-8,11-13,18H,4,9-10H2,1H3,(H,27,28,29,30,34).
What are the key properties of 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 485.94 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137305400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).