1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione

C28H29ClN4O3 — CID 24783442

IUPAC1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3c(N4CCN(C)CC4)cc(Cl)cc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C28H29ClN4O3/c1-30-12-14-31(15-13-30)24-16-22(29)17-25-26(24)27(34)33(19-21-8-10-23(36-2)11-9-21)28(35)32(25)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyKKBFSIDUJMOPEE-UHFFFAOYSA-N
MW505.02 g/mol
LogP3.67
Rot. Bonds6

About 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione

1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione (PubChem CID 24783442) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
PubChem CID24783442
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC Name1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3c(N4CCN(C)CC4)cc(Cl)cc3n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C28H29ClN4O3/c1-30-12-14-31(15-13-30)24-16-22(29)17-25-26(24)27(34)33(19-21-8-10-23(36-2)11-9-21)28(35)32(25)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18-19H2,1-2H3
InChIKeyKKBFSIDUJMOPEE-UHFFFAOYSA-N
XLogP3.67
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione with MolForge

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Related Compounds

1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
CID 24783445
1-benzyl-7-chloro-3-(2-phenylethyl)-5-piperazin-1-ylquinazoline-2,4-dione
CID 24785463
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
4-benzyl-6-chloro-8-(4-methylpiperazin-1-yl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 24997188
1-benzyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-one
CID 67481732
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 67188968
1,3-dibenzyl-5-chlorobenzimidazol-2-one
CID 139081600
1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione
CID 68963452
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
5-iodo-1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 59343606
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
3-[(4-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 18569435

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
The IUPAC name of 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione (CID 24783442) is 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione.
What is the SMILES notation for 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
The canonical SMILES for 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3c(N4CCN(C)CC4)cc(Cl)cc3n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
The InChIKey is KKBFSIDUJMOPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-30-12-14-31(15-13-30)24-16-22(29)17-25-26(24)27(34)33(19-21-8-10-23(36-2)11-9-21)28(35)32(25)18-20-6-4-3-5-7-20/h3-11,16-17H,12-15,18-19H2,1-2H3.
What are the key properties of 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione has a molecular weight of 505.02 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-3-[(4-methoxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione is sourced from PubChem (CID 24783442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).