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

C20H27Cl2N5O — CID 174489620

IUPAC2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccccc3Cl)CC2)n1.Cl
InChIInChI=1S/C20H26ClN5O.ClH/c1-13-12-18(26(2)3)25-20(22-13)24-15-10-8-14(9-11-15)23-19(27)16-6-4-5-7-17(16)21;/h4-7,12,14-15H,8-11H2,1-3H3,(H,23,27)(H,22,24,25);1H
InChIKeyLHJJUYGRULRAIU-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.08
Rot. Bonds5

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

2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride (PubChem CID 174489620) has the molecular formula C20H27Cl2N5O and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
PubChem CID174489620
Molecular FormulaC20H27Cl2N5O
Molecular Weight424.38 g/mol
Exact Mass423.16
IUPAC Name2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccccc3Cl)CC2)n1.Cl
InChIInChI=1S/C20H26ClN5O.ClH/c1-13-12-18(26(2)3)25-20(22-13)24-15-10-8-14(9-11-15)23-19(27)16-6-4-5-7-17(16)21;/h4-7,12,14-15H,8-11H2,1-3H3,(H,23,27)(H,22,24,25);1H
InChIKeyLHJJUYGRULRAIU-UHFFFAOYSA-N
XLogP4.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]furan-2-carboxamide
CID 23027786
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
1-(2,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropane-1-carboxamide
CID 23027648
4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027060
2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 175246738
1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 91038115
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23027326
2-chloro-N-cyclopentylbenzamide
CID 669043
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027732
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride (CID 174489620) is 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccccc3Cl)CC2)n1.Cl.
What is the InChIKey of 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride?
The InChIKey is LHJJUYGRULRAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O.ClH/c1-13-12-18(26(2)3)25-20(22-13)24-15-10-8-14(9-11-15)23-19(27)16-6-4-5-7-17(16)21;/h4-7,12,14-15H,8-11H2,1-3H3,(H,23,27)(H,22,24,25);1H.
What are the key properties of 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride?
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride has a molecular weight of 424.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride is sourced from PubChem (CID 174489620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).