4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide

C19H21ClN6O2 — CID 69347813

IUPAC4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
SMILESCOc1ccc(CCC(Nc2cc(C)nc(-n3ccnc3)n2)C(N)=O)cc1Cl
InChIInChI=1S/C19H21ClN6O2/c1-12-9-17(25-19(23-12)26-8-7-22-11-26)24-15(18(21)27)5-3-13-4-6-16(28-2)14(20)10-13/h4,6-11,15H,3,5H2,1-2H3,(H2,21,27)(H,23,24,25)
InChIKeyIODCWUXXWPFEJZ-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.53
Rot. Bonds8

About 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide

4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide (PubChem CID 69347813) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
PubChem CID69347813
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
SMILESCOc1ccc(CCC(Nc2cc(C)nc(-n3ccnc3)n2)C(N)=O)cc1Cl
InChIInChI=1S/C19H21ClN6O2/c1-12-9-17(25-19(23-12)26-8-7-22-11-26)24-15(18(21)27)5-3-13-4-6-16(28-2)14(20)10-13/h4,6-11,15H,3,5H2,1-2H3,(H2,21,27)(H,23,24,25)
InChIKeyIODCWUXXWPFEJZ-UHFFFAOYSA-N
XLogP2.53
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
CID 22488498
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 54471370
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 54482375
5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide
CID 22487921
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
5-[[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethylamino]ethylamino]methyl]-2-methoxyphenol
CID 58654367
N-(3-chloro-4-methoxyphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922042
N-(3-chloro-4-methoxyphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114186
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide
CID 69355090
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 69348595
N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 54141254

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide (CID 69347813) is 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide is COc1ccc(CCC(Nc2cc(C)nc(-n3ccnc3)n2)C(N)=O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide?
The InChIKey is IODCWUXXWPFEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-12-9-17(25-19(23-12)26-8-7-22-11-26)24-15(18(21)27)5-3-13-4-6-16(28-2)14(20)10-13/h4,6-11,15H,3,5H2,1-2H3,(H2,21,27)(H,23,24,25).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide?
4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide has a molecular weight of 400.87 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide is sourced from PubChem (CID 69347813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).