3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide

C19H18Cl2N4O2 — CID 118571504

IUPAC3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide
SMILESCCCC(N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-2-4-14(22)18-24-16-13(21)8-7-12(20)15(16)19(27)25(18)11-6-3-5-10(9-11)17(23)26/h3,5-9,14H,2,4,22H2,1H3,(H2,23,26)
InChIKeyOIEUMSSQSYXIFJ-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.59
Rot. Bonds5

About 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide

3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide (PubChem CID 118571504) has the molecular formula C19H18Cl2N4O2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide
PubChem CID118571504
Molecular FormulaC19H18Cl2N4O2
Molecular Weight405.29 g/mol
Exact Mass404.08
IUPAC Name3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide
SMILESCCCC(N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1
InChIInChI=1S/C19H18Cl2N4O2/c1-2-4-14(22)18-24-16-13(21)8-7-12(20)15(16)19(27)25(18)11-6-3-5-10(9-11)17(23)26/h3,5-9,14H,2,4,22H2,1H3,(H2,23,26)
InChIKeyOIEUMSSQSYXIFJ-UHFFFAOYSA-N
XLogP3.59
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[1-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]propyl]carbamic acid
CID 118571286
tert-butyl-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamic acid
CID 139556617
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571459
tert-butyl N-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
CID 141477808
3-[2-[(S)-amino(cyclopropyl)methyl]-5-chloro-4-oxoquinazolin-3-yl]benzamide
CID 118571580
3-[5,8-dichloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 139556639
[(1S)-1-[3-(3-aminophenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]ethyl]-tert-butylcarbamic acid
CID 118571369
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571473
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
2-(1-aminopropyl)-5-chloro-3-phenylquinazolin-4-one;hydrochloride
CID 155191424
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide (CID 118571504) is 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide is CCCC(N)c1nc2c(Cl)ccc(Cl)c2c(=O)n1-c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is OIEUMSSQSYXIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2/c1-2-4-14(22)18-24-16-13(21)8-7-12(20)15(16)19(27)25(18)11-6-3-5-10(9-11)17(23)26/h3,5-9,14H,2,4,22H2,1H3,(H2,23,26).
What are the key properties of 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide?
3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 405.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminobutyl)-5,8-dichloro-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 118571504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).