N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride

C21H28ClF2N5O — CID 23027827

IUPACN-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
SMILESCCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1.Cl
InChIInChI=1S/C21H27F2N5O.ClH/c1-4-14-12-19(28(2)3)27-21(25-14)26-16-8-6-15(7-9-16)24-20(29)13-5-10-17(22)18(23)11-13;/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,24,29)(H,25,26,27);1H
InChIKeyXSUJUOKQKKHQKN-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.96
Rot. Bonds6

About N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride

N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride (PubChem CID 23027827) has the molecular formula C21H28ClF2N5O and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
PubChem CID23027827
Molecular FormulaC21H28ClF2N5O
Molecular Weight439.94 g/mol
Exact Mass439.20
IUPAC NameN-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
SMILESCCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1.Cl
InChIInChI=1S/C21H27F2N5O.ClH/c1-4-14-12-19(28(2)3)27-21(25-14)26-16-8-6-15(7-9-16)24-20(29)13-5-10-17(22)18(23)11-13;/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,24,29)(H,25,26,27);1H
InChIKeyXSUJUOKQKKHQKN-UHFFFAOYSA-N
XLogP3.96
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride with MolForge

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Related Compounds

N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 23027828
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 91038115
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-4-fluoro-3-methylbenzamide
CID 23027256
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
3-chloro-N-[4-[[6-(dimethylamino)-2,5-dimethylpyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide;hydrochloride
CID 68977060
N-(4-cyanocyclohexyl)-3,4-difluorobenzamide
CID 115270179
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide
CID 141223961

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride (CID 23027827) is N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride is CCc1cc(N(C)C)nc(NC2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)n1.Cl.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride?
The InChIKey is XSUJUOKQKKHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O.ClH/c1-4-14-12-19(28(2)3)27-21(25-14)26-16-8-6-15(7-9-16)24-20(29)13-5-10-17(22)18(23)11-13;/h5,10-12,15-16H,4,6-9H2,1-3H3,(H,24,29)(H,25,26,27);1H.
What are the key properties of N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride?
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride has a molecular weight of 439.94 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 23027827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).