4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide

C24H25ClN4O3 — CID 108749437

IUPAC4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H25ClN4O3/c1-4-16-5-7-18(28-23-11-15(2)26-14-27-23)13-20(16)29-24(31)10-8-21(30)19-12-17(25)6-9-22(19)32-3/h5-7,9,11-14H,4,8,10H2,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyCNGGZUMLNMZLHD-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.35
Rot. Bonds9

About 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide

4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide (PubChem CID 108749437) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
PubChem CID108749437
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H25ClN4O3/c1-4-16-5-7-18(28-23-11-15(2)26-14-27-23)13-20(16)29-24(31)10-8-21(30)19-12-17(25)6-9-22(19)32-3/h5-7,9,11-14H,4,8,10H2,1-3H3,(H,29,31)(H,26,27,28)
InChIKeyCNGGZUMLNMZLHD-UHFFFAOYSA-N
XLogP5.35
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide with MolForge

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Related Compounds

2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
CID 108771206
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108756608
4-(2-methoxyphenyl)-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide
CID 108733242
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2,6-dimethoxybenzamide
CID 108771191
4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
4-(5-chloro-2-methoxyphenyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 108796959
(E)-3-(3,4-dimethoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108771246
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
4-(5-chloro-2-methoxyphenyl)-N-(2,5-dichlorophenyl)-4-oxobutanamide
CID 108796899
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108810270

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide (CID 108749437) is 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)CCC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
The InChIKey is CNGGZUMLNMZLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-4-16-5-7-18(28-23-11-15(2)26-14-27-23)13-20(16)29-24(31)10-8-21(30)19-12-17(25)6-9-22(19)32-3/h5-7,9,11-14H,4,8,10H2,1-3H3,(H,29,31)(H,26,27,28).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide?
4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide has a molecular weight of 452.94 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-oxobutanamide is sourced from PubChem (CID 108749437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).