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

C19H23Cl2N5O — CID 23026777

IUPAC3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H23Cl2N5O/c1-26(2)17-9-10-22-19(25-17)24-14-6-4-13(5-7-14)23-18(27)12-3-8-15(20)16(21)11-12/h3,8-11,13-14H,4-7H2,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyHQTRZWOFBGQTSV-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.00
Rot. Bonds5

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

3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 23026777) has the molecular formula C19H23Cl2N5O and a molecular weight of 408.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID23026777
Molecular FormulaC19H23Cl2N5O
Molecular Weight408.33 g/mol
Exact Mass407.13
IUPAC Name3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H23Cl2N5O/c1-26(2)17-9-10-22-19(25-17)24-14-6-4-13(5-7-14)23-18(27)12-3-8-15(20)16(21)11-12/h3,8-11,13-14H,4-7H2,1-2H3,(H,23,27)(H,22,24,25)
InChIKeyHQTRZWOFBGQTSV-UHFFFAOYSA-N
XLogP4.00
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026769
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
CID 23027493
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027732
[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10252084
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 154483881
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 175245193
3,4-dichloro-N-(4-oxocyclohexyl)benzamide
CID 43652866
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 23026777) is 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide is CN(C)c1ccnc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is HQTRZWOFBGQTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5O/c1-26(2)17-9-10-22-19(25-17)24-14-6-4-13(5-7-14)23-18(27)12-3-8-15(20)16(21)11-12/h3,8-11,13-14H,4-7H2,1-2H3,(H,23,27)(H,22,24,25).
What are the key properties of 3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 408.33 g/mol, XLogP of 4.00, 5 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)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 23026777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).