3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide

C21H27Cl2N5O — CID 23026897

IUPAC3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cnc(NCC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H27Cl2N5O/c1-13-11-24-21(27-19(13)28(2)3)25-12-14-4-7-16(8-5-14)26-20(29)15-6-9-17(22)18(23)10-15/h6,9-11,14,16H,4-5,7-8,12H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyBEMAWNNNRNZQEP-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.56
Rot. Bonds6

About 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide

3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide (PubChem CID 23026897) has the molecular formula C21H27Cl2N5O and a molecular weight of 436.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
PubChem CID23026897
Molecular FormulaC21H27Cl2N5O
Molecular Weight436.39 g/mol
Exact Mass435.16
IUPAC Name3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cnc(NCC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H27Cl2N5O/c1-13-11-24-21(27-19(13)28(2)3)25-12-14-4-7-16(8-5-14)26-20(29)15-6-9-17(22)18(23)10-15/h6,9-11,14,16H,4-5,7-8,12H2,1-3H3,(H,26,29)(H,24,25,27)
InChIKeyBEMAWNNNRNZQEP-UHFFFAOYSA-N
XLogP4.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
4-N,4-N,5-trimethyl-2-N-(oxan-4-ylmethyl)pyrimidine-2,4-diamine
CID 134700623
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 87995828
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23027326
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]-4-methoxy-3-phenylmethoxybenzamide
CID 142230887
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide (CID 23026897) is 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide is Cc1cnc(NCC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1N(C)C.
What is the InChIKey of 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is BEMAWNNNRNZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O/c1-13-11-24-21(27-19(13)28(2)3)25-12-14-4-7-16(8-5-14)26-20(29)15-6-9-17(22)18(23)10-15/h6,9-11,14,16H,4-5,7-8,12H2,1-3H3,(H,26,29)(H,24,25,27).
What are the key properties of 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide?
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 436.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 23026897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).