7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione

C28H27ClN4O4 — CID 15988133

IUPAC7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)ccc3c2=O)cc1
InChIInChI=1S/C28H27ClN4O4/c1-18-3-7-21(29)16-25(18)31-11-13-32(14-12-31)26(34)20-6-10-23-24(15-20)30-28(36)33(27(23)35)17-19-4-8-22(37-2)9-5-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,36)
InChIKeyVPGDVUGPODJQAW-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.67
Rot. Bonds5

About 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione

7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione (PubChem CID 15988133) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
PubChem CID15988133
Molecular FormulaC28H27ClN4O4
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)ccc3c2=O)cc1
InChIInChI=1S/C28H27ClN4O4/c1-18-3-7-21(29)16-25(18)31-11-13-32(14-12-31)26(34)20-6-10-23-24(15-20)30-28(36)33(27(23)35)17-19-4-8-22(37-2)9-5-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,36)
InChIKeyVPGDVUGPODJQAW-UHFFFAOYSA-N
XLogP3.67
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3238409
3-Benzyl-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2887831
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[(4-phenylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
CID 3493586
3-[(4-methoxyphenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
CID 15988128
N-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 15995157
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3239035
N-(3-(2-ethylpiperidin-1-yl)propyl)-3-(4-methoxybenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 9551462
4-((1-(4-methoxybenzyl)-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)methyl)-N-(2-aminophenyl)benzamide
CID 10229117
1-[2-(sec-butylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-(4-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16193659
3-(4-methoxybenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25191018
N-(5-chloro-2-methoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155322902
1-[(2-Chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 15989239

Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione (CID 15988133) is 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione is COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)ccc3c2=O)cc1.
What is the InChIKey of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
The InChIKey is VPGDVUGPODJQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-18-3-7-21(29)16-25(18)31-11-13-32(14-12-31)26(34)20-6-10-23-24(15-20)30-28(36)33(27(23)35)17-19-4-8-22(37-2)9-5-19/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,36).
What are the key properties of 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione?
7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione has a molecular weight of 519.00 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 15988133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).