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

C26H30N4O3 — CID 156753004

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
SMILESCOc1ccc(-c2ncc(CNc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)ccc3C)cn2)cc1
InChIInChI=1S/C26H30N4O3/c1-17-7-8-20(26(32)30-22-5-3-4-6-24(22)31)13-23(17)27-14-18-15-28-25(29-16-18)19-9-11-21(33-2)12-10-19/h7-13,15-16,22,24,27,31H,3-6,14H2,1-2H3,(H,30,32)/t22-,24-/m0/s1
InChIKeyAVOPNDMMXGIWDS-UPVQGACJSA-N
MW446.55 g/mol
LogP4.11
Rot. Bonds7

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

N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide (PubChem CID 156753004) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
PubChem CID156753004
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
SMILESCOc1ccc(-c2ncc(CNc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)ccc3C)cn2)cc1
InChIInChI=1S/C26H30N4O3/c1-17-7-8-20(26(32)30-22-5-3-4-6-24(22)31)13-23(17)27-14-18-15-28-25(29-16-18)19-9-11-21(33-2)12-10-19/h7-13,15-16,22,24,27,31H,3-6,14H2,1-2H3,(H,30,32)/t22-,24-/m0/s1
InChIKeyAVOPNDMMXGIWDS-UPVQGACJSA-N
XLogP4.11
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide with MolForge

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Related Compounds

3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753165
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
N-cyclopropyl-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methylbenzamide
CID 60537287
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 156753007
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide
CID 104957285
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylpyridine-4-carboxamide
CID 106753486
N-cyclohexyl-2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxamide
CID 4162047
3-methoxy-4-methyl-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9084365

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide (CID 156753004) is N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide is COc1ccc(-c2ncc(CNc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)ccc3C)cn2)cc1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide?
The InChIKey is AVOPNDMMXGIWDS-UPVQGACJSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17-7-8-20(26(32)30-22-5-3-4-6-24(22)31)13-23(17)27-14-18-15-28-25(29-16-18)19-9-11-21(33-2)12-10-19/h7-13,15-16,22,24,27,31H,3-6,14H2,1-2H3,(H,30,32)/t22-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide has a molecular weight of 446.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide is sourced from PubChem (CID 156753004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).