N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide

C27H30ClN5O4 — CID 118658743

IUPACN-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCCn1c(=O)c2cc(C(=O)NCC(CC(=O)Nc3ccc(C#N)c(Cl)c3)C(C)C)ccc2n(CC)c1=O
InChIInChI=1S/C27H30ClN5O4/c1-5-32-23-10-8-17(11-21(23)26(36)33(6-2)27(32)37)25(35)30-15-19(16(3)4)12-24(34)31-20-9-7-18(14-29)22(28)13-20/h7-11,13,16,19H,5-6,12,15H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyRYTJAZHZOFIBPG-UHFFFAOYSA-N
MW524.02 g/mol
LogP3.76
Rot. Bonds9

About N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide

N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide (PubChem CID 118658743) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
PubChem CID118658743
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC NameN-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
SMILESCCn1c(=O)c2cc(C(=O)NCC(CC(=O)Nc3ccc(C#N)c(Cl)c3)C(C)C)ccc2n(CC)c1=O
InChIInChI=1S/C27H30ClN5O4/c1-5-32-23-10-8-17(11-21(23)26(36)33(6-2)27(32)37)25(35)30-15-19(16(3)4)12-24(34)31-20-9-7-18(14-29)22(28)13-20/h7-11,13,16,19H,5-6,12,15H2,1-4H3,(H,30,35)(H,31,34)
InChIKeyRYTJAZHZOFIBPG-UHFFFAOYSA-N
XLogP3.76
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
CID 90454950
2-chloro-4-[2-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)hydrazinyl]benzonitrile
CID 154468806
cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
CID 130221572
N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
CID 140820409
N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
CID 130221620
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
4-amino-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-phenylbutanamide
CID 118658550
4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 130220767
2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
CID 130221060
N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-methyl-5-(4-methylsulfanylphenoxy)pentanamide
CID 90455020
N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
CID 78324932
2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile
CID 147334687

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide (CID 118658743) is N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide is CCn1c(=O)c2cc(C(=O)NCC(CC(=O)Nc3ccc(C#N)c(Cl)c3)C(C)C)ccc2n(CC)c1=O.
What is the InChIKey of N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide?
The InChIKey is RYTJAZHZOFIBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-5-32-23-10-8-17(11-21(23)26(36)33(6-2)27(32)37)25(35)30-15-19(16(3)4)12-24(34)31-20-9-7-18(14-29)22(28)13-20/h7-11,13,16,19H,5-6,12,15H2,1-4H3,(H,30,35)(H,31,34).
What are the key properties of N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide?
N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide has a molecular weight of 524.02 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide is sourced from PubChem (CID 118658743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).