1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea

C29H30ClFN4O3 — CID 45488596

IUPAC1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCCCN(C(=O)Nc1ccc(OCC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H30ClFN4O3/c1-4-6-17-34(29(37)32-20-11-14-22(15-12-20)38-5-2)19(3)27-33-26-10-8-7-9-23(26)28(36)35(27)21-13-16-25(31)24(30)18-21/h7-16,18-19H,4-6,17H2,1-3H3,(H,32,37)
InChIKeyKZDCFVIWSJRGLF-UHFFFAOYSA-N
MW537.04 g/mol
LogP6.97
Rot. Bonds9

About 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea

1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea (PubChem CID 45488596) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea
PubChem CID45488596
Molecular FormulaC29H30ClFN4O3
Molecular Weight537.04 g/mol
Exact Mass536.20
IUPAC Name1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea
SMILESCCCCN(C(=O)Nc1ccc(OCC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C29H30ClFN4O3/c1-4-6-17-34(29(37)32-20-11-14-22(15-12-20)38-5-2)19(3)27-33-26-10-8-7-9-23(26)28(36)35(27)21-13-16-25(31)24(30)18-21/h7-16,18-19H,4-6,17H2,1-3H3,(H,32,37)
InChIKeyKZDCFVIWSJRGLF-UHFFFAOYSA-N
XLogP6.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea (CID 45488596) is 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea is CCCCN(C(=O)Nc1ccc(OCC)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is KZDCFVIWSJRGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-4-6-17-34(29(37)32-20-11-14-22(15-12-20)38-5-2)19(3)27-33-26-10-8-7-9-23(26)28(36)35(27)21-13-16-25(31)24(30)18-21/h7-16,18-19H,4-6,17H2,1-3H3,(H,32,37).
What are the key properties of 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea?
1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 537.04 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 45488596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).