1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea

C23H31ClN6O — CID 23027060

IUPAC1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)NC3(c4ccc(Cl)cc4)CC3)CC2)n1
InChIInChI=1S/C23H31ClN6O/c1-15-14-20(30(2)3)28-21(25-15)26-18-8-10-19(11-9-18)27-22(31)29-23(12-13-23)16-4-6-17(24)7-5-16/h4-7,14,18-19H,8-13H2,1-3H3,(H,25,26,28)(H2,27,29,31)
InChIKeyJIKSQTKZMARBRG-UHFFFAOYSA-N
MW443.00 g/mol
LogP4.22
Rot. Bonds6

About 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea

1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 23027060) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
PubChem CID23027060
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCc1cc(N(C)C)nc(NC2CCC(NC(=O)NC3(c4ccc(Cl)cc4)CC3)CC2)n1
InChIInChI=1S/C23H31ClN6O/c1-15-14-20(30(2)3)28-21(25-15)26-18-8-10-19(11-9-18)27-22(31)29-23(12-13-23)16-4-6-17(24)7-5-16/h4-7,14,18-19H,8-13H2,1-3H3,(H,25,26,28)(H2,27,29,31)
InChIKeyJIKSQTKZMARBRG-UHFFFAOYSA-N
XLogP4.22
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea with MolForge

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Related Compounds

1-(2,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropane-1-carboxamide
CID 23027648
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
5-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]furan-2-carboxamide
CID 23027786
1-(3,4-difluorophenyl)-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 91038115
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
4-butyl-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026713
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
N-[(4-bromo-2-fluorophenyl)methyl]-4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 23027100
1-[1-(3-aminophenyl)cyclopropyl]-3-cyclopropylurea
CID 110490977
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide
CID 23027828
[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 68977621
N-[4-[[4-(dimethylamino)-6-ethylpyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027827

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea (CID 23027060) is 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea is Cc1cc(N(C)C)nc(NC2CCC(NC(=O)NC3(c4ccc(Cl)cc4)CC3)CC2)n1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
The InChIKey is JIKSQTKZMARBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O/c1-15-14-20(30(2)3)28-21(25-15)26-18-8-10-19(11-9-18)27-22(31)29-23(12-13-23)16-4-6-17(24)7-5-16/h4-7,14,18-19H,8-13H2,1-3H3,(H,25,26,28)(H2,27,29,31).
What are the key properties of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 443.00 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23027060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).