3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea

C20H20BrClN4O2 — CID 42713826

IUPAC3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea
SMILESCCn1c(C(C)N(C)C(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20BrClN4O2/c1-4-26-18(24-17-11-14(22)8-9-16(17)19(26)27)12(2)25(3)20(28)23-15-7-5-6-13(21)10-15/h5-12H,4H2,1-3H3,(H,23,28)
InChIKeyGWVJZEJBBFIVSL-UHFFFAOYSA-N
MW463.76 g/mol
LogP5.06
Rot. Bonds4

About 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea

3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea (PubChem CID 42713826) has the molecular formula C20H20BrClN4O2 and a molecular weight of 463.76 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea
PubChem CID42713826
Molecular FormulaC20H20BrClN4O2
Molecular Weight463.76 g/mol
Exact Mass462.05
IUPAC Name3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea
SMILESCCn1c(C(C)N(C)C(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H20BrClN4O2/c1-4-26-18(24-17-11-14(22)8-9-16(17)19(26)27)12(2)25(3)20(28)23-15-7-5-6-13(21)10-15/h5-12H,4H2,1-3H3,(H,23,28)
InChIKeyGWVJZEJBBFIVSL-UHFFFAOYSA-N
XLogP5.06
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-1-ethyl-1-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42712600
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3-(3-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 42711213
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-methoxyethyl)-3-phenylurea
CID 42713023
1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-fluorophenyl)-1-methylurea
CID 42715157
ethyl 4-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl-methylamino]-4-oxobutanoate
CID 42712369
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-3-(3-methoxyphenyl)-1-propylurea
CID 42712970
3-(3-chlorophenyl)-1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methylurea
CID 42721577
1-methyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]-3-phenylurea
CID 42713756
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)propyl]-1-ethyl-3-(4-methoxyphenyl)urea
CID 42712900
N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714872
N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
CID 42714597
N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide
CID 42714594

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea?
The IUPAC name of 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea (CID 42713826) is 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea is CCn1c(C(C)N(C)C(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea?
The InChIKey is GWVJZEJBBFIVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4O2/c1-4-26-18(24-17-11-14(22)8-9-16(17)19(26)27)12(2)25(3)20(28)23-15-7-5-6-13(21)10-15/h5-12H,4H2,1-3H3,(H,23,28).
What are the key properties of 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea?
3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea has a molecular weight of 463.76 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-methylurea is sourced from PubChem (CID 42713826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).