3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

C19H23ClN4O2 — CID 156753165

IUPAC3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc(Cl)nc1
InChIInChI=1S/C19H23ClN4O2/c1-12-6-7-14(18(26)24-15-4-2-3-5-17(15)25)8-16(12)21-9-13-10-22-19(20)23-11-13/h6-8,10-11,15,17,21,25H,2-5,9H2,1H3,(H,24,26)/t15-,17-/m0/s1
InChIKeyZGNNIIRTHDRFHG-RDJZCZTQSA-N
MW374.87 g/mol
LogP3.08
Rot. Bonds5

About 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (PubChem CID 156753165) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
PubChem CID156753165
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc(Cl)nc1
InChIInChI=1S/C19H23ClN4O2/c1-12-6-7-14(18(26)24-15-4-2-3-5-17(15)25)8-16(12)21-9-13-10-22-19(20)23-11-13/h6-8,10-11,15,17,21,25H,2-5,9H2,1H3,(H,24,26)/t15-,17-/m0/s1
InChIKeyZGNNIIRTHDRFHG-RDJZCZTQSA-N
XLogP3.08
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
CID 156753004
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[[6-(propan-2-ylamino)-3-pyridinyl]methylamino]benzamide
CID 156753105
3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753055
3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753096
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
5-(3-chlorophenyl)-N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 156753087
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylpyridine-4-carboxamide
CID 106753486
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methyl-5-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 156753223
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 156753007
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 40617766

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The IUPAC name of 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (CID 156753165) is 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.
What is the SMILES notation for 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The canonical SMILES for 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cnc(Cl)nc1.
What is the InChIKey of 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The InChIKey is ZGNNIIRTHDRFHG-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-12-6-7-14(18(26)24-15-4-2-3-5-17(15)25)8-16(12)21-9-13-10-22-19(20)23-11-13/h6-8,10-11,15,17,21,25H,2-5,9H2,1H3,(H,24,26)/t15-,17-/m0/s1.
What are the key properties of 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide has a molecular weight of 374.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 156753165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).