1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea

C21H29ClN6O — CID 23026586

IUPAC1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
SMILESCc1cnc(NC2CCC(NC(=O)N(C)c3cccc(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H29ClN6O/c1-14-13-23-20(26-19(14)27(2)3)24-16-8-10-17(11-9-16)25-21(29)28(4)18-7-5-6-15(22)12-18/h5-7,12-13,16-17H,8-11H2,1-4H3,(H,25,29)(H,23,24,26)
InChIKeyGFKBCZNWTWIDJO-UHFFFAOYSA-N
MW416.96 g/mol
LogP4.07
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea

1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea (PubChem CID 23026586) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
PubChem CID23026586
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC Name1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
SMILESCc1cnc(NC2CCC(NC(=O)N(C)c3cccc(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H29ClN6O/c1-14-13-23-20(26-19(14)27(2)3)24-16-8-10-17(11-9-16)25-21(29)28(4)18-7-5-6-15(22)12-18/h5-7,12-13,16-17H,8-11H2,1-4H3,(H,25,29)(H,23,24,26)
InChIKeyGFKBCZNWTWIDJO-UHFFFAOYSA-N
XLogP4.07
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-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-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827
2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
CID 174488794
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
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
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
CID 87995758
2-(3-chloro-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]anilino)acetamide
CID 91288602

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea (CID 23026586) is 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea is Cc1cnc(NC2CCC(NC(=O)N(C)c3cccc(Cl)c3)CC2)nc1N(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The InChIKey is GFKBCZNWTWIDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O/c1-14-13-23-20(26-19(14)27(2)3)24-16-8-10-17(11-9-16)25-21(29)28(4)18-7-5-6-15(22)12-18/h5-7,12-13,16-17H,8-11H2,1-4H3,(H,25,29)(H,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea has a molecular weight of 416.96 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea is sourced from PubChem (CID 23026586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).