1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea

C21H28F2N6O — CID 91038115

IUPAC1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)N(C)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H28F2N6O/c1-13-11-19(28(2)3)27-20(24-13)25-14-5-7-15(8-6-14)26-21(30)29(4)16-9-10-17(22)18(23)12-16/h9-12,14-15H,5-8H2,1-4H3,(H,26,30)(H,24,25,27)
InChIKeyWCWQMTNJKXDLOP-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.70
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea

1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea (PubChem CID 91038115) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
PubChem CID91038115
Molecular FormulaC21H28F2N6O
Molecular Weight418.49 g/mol
Exact Mass418.23
IUPAC Name1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)N(C)c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H28F2N6O/c1-13-11-19(28(2)3)27-20(24-13)25-14-5-7-15(8-6-14)26-21(30)29(4)16-9-10-17(22)18(23)12-16/h9-12,14-15H,5-8H2,1-4H3,(H,26,30)(H,24,25,27)
InChIKeyWCWQMTNJKXDLOP-UHFFFAOYSA-N
XLogP3.70
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropane-1-carboxamide
CID 23027648
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027060
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 23027828
5-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]furan-2-carboxamide
CID 23027786
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027827
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 23027100
4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea (CID 91038115) is 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)N(C)c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The InChIKey is WCWQMTNJKXDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c1-13-11-19(28(2)3)27-20(24-13)25-14-5-7-15(8-6-14)26-21(30)29(4)16-9-10-17(22)18(23)12-16/h9-12,14-15H,5-8H2,1-4H3,(H,26,30)(H,24,25,27).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea has a molecular weight of 418.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea is sourced from PubChem (CID 91038115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).