N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide

C26H26ClN5O5 — CID 140820409

IUPACN'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C(O)CCC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C26H26ClN5O5/c1-2-31-21-8-7-17(11-19(21)25(36)32(26(31)37)14-15-3-4-15)30-24(35)22(33)9-10-23(34)29-18-6-5-16(13-28)20(27)12-18/h5-8,11-12,15,22,33H,2-4,9-10,14H2,1H3,(H,29,34)(H,30,35)
InChIKeyRHMLROUQYMVJBQ-UHFFFAOYSA-N
MW523.98 g/mol
LogP2.84
Rot. Bonds9

About N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide

N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide (PubChem CID 140820409) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide.

Molecular Properties

Compound NameN'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
PubChem CID140820409
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC NameN'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C(O)CCC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C26H26ClN5O5/c1-2-31-21-8-7-17(11-19(21)25(36)32(26(31)37)14-15-3-4-15)30-24(35)22(33)9-10-23(34)29-18-6-5-16(13-28)20(27)12-18/h5-8,11-12,15,22,33H,2-4,9-10,14H2,1H3,(H,29,34)(H,30,35)
InChIKeyRHMLROUQYMVJBQ-UHFFFAOYSA-N
XLogP2.84
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
CID 78324932
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-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
CID 130221620
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
2-chloro-4-[2-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)hydrazinyl]benzonitrile
CID 154468806
2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
CID 130221529
N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
CID 90454950
N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
CID 118658743
1-acetyl-5-[2-(3-chloro-4-cyanophenyl)-2-oxoethyl]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-3-carboxamide
CID 149220344
3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130220956
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
CID 67012255

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide?
The IUPAC name of N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide (CID 140820409) is N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide.
What is the SMILES notation for N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide?
The canonical SMILES for N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide is CCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)C(O)CCC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21.
What is the InChIKey of N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide?
The InChIKey is RHMLROUQYMVJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-2-31-21-8-7-17(11-19(21)25(36)32(26(31)37)14-15-3-4-15)30-24(35)22(33)9-10-23(34)29-18-6-5-16(13-28)20(27)12-18/h5-8,11-12,15,22,33H,2-4,9-10,14H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide?
N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide has a molecular weight of 523.98 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide is sourced from PubChem (CID 140820409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).