N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide

C20H25ClN4O2 — CID 58200959

IUPACN-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
SMILESCOc1ccccc1Nc1ncc(Cl)c(C[C@@H]2CCCC[C@H]2NC(C)=O)n1
InChIInChI=1S/C20H25ClN4O2/c1-13(26)23-16-8-4-3-7-14(16)11-18-15(21)12-22-20(25-18)24-17-9-5-6-10-19(17)27-2/h5-6,9-10,12,14,16H,3-4,7-8,11H2,1-2H3,(H,23,26)(H,22,24,25)/t14-,16+/m0/s1
InChIKeyLDQHVSQWPGKSML-GOEBONIOSA-N
MW388.90 g/mol
LogP4.12
Rot. Bonds6

About N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide

N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide (PubChem CID 58200959) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
PubChem CID58200959
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC NameN-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
SMILESCOc1ccccc1Nc1ncc(Cl)c(C[C@@H]2CCCC[C@H]2NC(C)=O)n1
InChIInChI=1S/C20H25ClN4O2/c1-13(26)23-16-8-4-3-7-14(16)11-18-15(21)12-22-20(25-18)24-17-9-5-6-10-19(17)27-2/h5-6,9-10,12,14,16H,3-4,7-8,11H2,1-2H3,(H,23,26)(H,22,24,25)/t14-,16+/m0/s1
InChIKeyLDQHVSQWPGKSML-GOEBONIOSA-N
XLogP4.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 58201150
4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 58201027
methane;N-[(1R,2S)-2-[[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 159880028
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
N-[2-[3-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclohexyl]acetamide
CID 91087955
4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 77494990
2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinic acid
CID 130296059
N-(2-chlorophenyl)-2-(2-methoxyanilino)pyrimidine-5-carboxamide
CID 109268603
N-[4-[[4-(2-acetamidoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidine-1-carboxamide
CID 155520848
5-chloro-N-(2-methoxyphenyl)-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 174053483
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
CID 129132685
5-N-cycloheptyl-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959183

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide (CID 58200959) is N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide is COc1ccccc1Nc1ncc(Cl)c(C[C@@H]2CCCC[C@H]2NC(C)=O)n1.
What is the InChIKey of N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?
The InChIKey is LDQHVSQWPGKSML-GOEBONIOSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-13(26)23-16-8-4-3-7-14(16)11-18-15(21)12-22-20(25-18)24-17-9-5-6-10-19(17)27-2/h5-6,9-10,12,14,16H,3-4,7-8,11H2,1-2H3,(H,23,26)(H,22,24,25)/t14-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide?
N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide has a molecular weight of 388.90 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 58200959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).