2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide

C21H28ClN5O — CID 174488816

IUPAC2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cnc(NCC2CCC(NC(=O)c3ccccc3Cl)CC2)nc1N(C)C
InChIInChI=1S/C21H28ClN5O/c1-14-12-23-21(26-19(14)27(2)3)24-13-15-8-10-16(11-9-15)25-20(28)17-6-4-5-7-18(17)22/h4-7,12,15-16H,8-11,13H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyDMCPUIJWOKFKBV-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.91
Rot. Bonds6

About 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide

2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 174488816) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
PubChem CID174488816
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cnc(NCC2CCC(NC(=O)c3ccccc3Cl)CC2)nc1N(C)C
InChIInChI=1S/C21H28ClN5O/c1-14-12-23-21(26-19(14)27(2)3)24-13-15-8-10-16(11-9-15)25-20(28)17-6-4-5-7-18(17)22/h4-7,12,15-16H,8-11,13H2,1-3H3,(H,25,28)(H,23,24,26)
InChIKeyDMCPUIJWOKFKBV-UHFFFAOYSA-N
XLogP3.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
4-N,4-N,5-trimethyl-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 134700623
2-(2-bromophenoxy)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 23026734
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
3-(2-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 142229855
5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide
CID 44814574
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide
CID 142228789
2-chloro-N-cyclopentylbenzamide
CID 669043
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752
5-(4-chlorophenyl)-N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 142229593

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide (CID 174488816) is 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide is Cc1cnc(NCC2CCC(NC(=O)c3ccccc3Cl)CC2)nc1N(C)C.
What is the InChIKey of 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is DMCPUIJWOKFKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-14-12-23-21(26-19(14)27(2)3)24-13-15-8-10-16(11-9-15)25-20(28)17-6-4-5-7-18(17)22/h4-7,12,15-16H,8-11,13H2,1-3H3,(H,25,28)(H,23,24,26).
What are the key properties of 2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 401.94 g/mol, XLogP of 3.91, 6 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)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 174488816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).