3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

C20H26ClN5O — CID 23027402

IUPAC3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C20H26ClN5O/c1-13-11-18(26(2)3)25-20(22-13)24-17-9-7-16(8-10-17)23-19(27)14-5-4-6-15(21)12-14/h4-6,11-12,16-17H,7-10H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyWSFBMPQWFSIJKU-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.66
Rot. Bonds5

About 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide

3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 23027402) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID23027402
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C20H26ClN5O/c1-13-11-18(26(2)3)25-20(22-13)24-17-9-7-16(8-10-17)23-19(27)14-5-4-6-15(21)12-14/h4-6,11-12,16-17H,7-10H2,1-3H3,(H,23,27)(H,22,24,25)
InChIKeyWSFBMPQWFSIJKU-UHFFFAOYSA-N
XLogP3.66
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
N-(4,6-diphenylpyrimidin-2-yl)-3-chlorobenzamide
CID 11234532
Bisanilinopyrimidine, 9b
CID 70702149
2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-6-(methylamino)pyridin-2-yl)methyl)amino)methyl)piperidin-1-yl)methanone
CID 9802369
[4-[[[6-(Azetidin-1-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 10025854
(3-Chlorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10549236
(3,4-Dichlorophenyl)-[4-fluoro-4-[[[6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone
CID 10670050
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-4-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694238
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-5-methyl-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10694239
(3-Chloro-4-fluorophenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10740939
(3-Chloro-4-methylphenyl)-[4-[[[6-(dimethylamino)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 10764513

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 23027402) is 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is WSFBMPQWFSIJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-13-11-18(26(2)3)25-20(22-13)24-17-9-7-16(8-10-17)23-19(27)14-5-4-6-15(21)12-14/h4-6,11-12,16-17H,7-10H2,1-3H3,(H,23,27)(H,22,24,25).
What are the key properties of 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide?
3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 387.92 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 23027402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).