1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

C21H23ClN4O2 — CID 135517988

IUPAC1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
SMILESCCCCN(C(=O)Nc1cccc(Cl)c1)C(C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H23ClN4O2/c1-3-4-12-26(21(28)23-16-9-7-8-15(22)13-16)14(2)19-24-18-11-6-5-10-17(18)20(27)25-19/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyAOBWXNIUMQDGFE-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.97
Rot. Bonds6

About 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (PubChem CID 135517988) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
PubChem CID135517988
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
SMILESCCCCN(C(=O)Nc1cccc(Cl)c1)C(C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H23ClN4O2/c1-3-4-12-26(21(28)23-16-9-7-8-15(22)13-16)14(2)19-24-18-11-6-5-10-17(18)20(27)25-19/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyAOBWXNIUMQDGFE-UHFFFAOYSA-N
XLogP4.97
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135500162
1-butyl-3-(3-chlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42713184
N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
CID 135619400
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
1-butyl-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)propyl]urea
CID 135462217
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531
1-butyl-3-(3-methylphenyl)-1-[(1R)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 7301354
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715557
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea (CID 135517988) is 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is CCCCN(C(=O)Nc1cccc(Cl)c1)C(C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
The InChIKey is AOBWXNIUMQDGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-4-12-26(21(28)23-16-9-7-8-15(22)13-16)14(2)19-24-18-11-6-5-10-17(18)20(27)25-19/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea?
1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea has a molecular weight of 398.89 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chlorophenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 135517988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).