N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide

C25H25ClFN5O4 — CID 90454950

IUPACN-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
SMILESCCn1c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)c(F)cc2n(CC)c1=O
InChIInChI=1S/C25H25ClFN5O4/c1-4-31-21-12-19(27)20(11-17(21)24(35)32(5-2)25(31)36)30-23(34)9-14(3)8-22(33)29-16-7-6-15(13-28)18(26)10-16/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyBRNHFYJTJVAYPG-UHFFFAOYSA-N
MW513.96 g/mol
LogP3.86
Rot. Bonds8

About N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide

N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide (PubChem CID 90454950) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
PubChem CID90454950
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.96 g/mol
Exact Mass513.16
IUPAC NameN-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
SMILESCCn1c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)c(F)cc2n(CC)c1=O
InChIInChI=1S/C25H25ClFN5O4/c1-4-31-21-12-19(27)20(11-17(21)24(35)32(5-2)25(31)36)30-23(34)9-14(3)8-22(33)29-16-7-6-15(13-28)18(26)10-16/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyBRNHFYJTJVAYPG-UHFFFAOYSA-N
XLogP3.86
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
CID 118658743
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
CID 144704139
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-(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-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
4-amino-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-3-phenylbutanamide
CID 118658550
N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
CID 130221620
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116353

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide (CID 90454950) is N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide is CCn1c(=O)c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)c(F)cc2n(CC)c1=O.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide?
The InChIKey is BRNHFYJTJVAYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-4-31-21-12-19(27)20(11-17(21)24(35)32(5-2)25(31)36)30-23(34)9-14(3)8-22(33)29-16-7-6-15(13-28)18(26)10-16/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide?
N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide has a molecular weight of 513.96 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide is sourced from PubChem (CID 90454950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).