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

C24H33ClN6O — CID 23027849

IUPAC1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
SMILESCc1cnc(NC2CCC(NC(=O)N(C)C3(c4ccc(Cl)cc4)CC3)CC2)nc1N(C)C
InChIInChI=1S/C24H33ClN6O/c1-16-15-26-22(29-21(16)30(2)3)27-19-9-11-20(12-10-19)28-23(32)31(4)24(13-14-24)17-5-7-18(25)8-6-17/h5-8,15,19-20H,9-14H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyOQHQKHGLKRULJI-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.56
Rot. Bonds6

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

1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea (PubChem CID 23027849) has the molecular formula C24H33ClN6O and a molecular weight of 457.02 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
PubChem CID23027849
Molecular FormulaC24H33ClN6O
Molecular Weight457.02 g/mol
Exact Mass456.24
IUPAC Name1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
SMILESCc1cnc(NC2CCC(NC(=O)N(C)C3(c4ccc(Cl)cc4)CC3)CC2)nc1N(C)C
InChIInChI=1S/C24H33ClN6O/c1-16-15-26-22(29-21(16)30(2)3)27-19-9-11-20(12-10-19)28-23(32)31(4)24(13-14-24)17-5-7-18(25)8-6-17/h5-8,15,19-20H,9-14H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyOQHQKHGLKRULJI-UHFFFAOYSA-N
XLogP4.56
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
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
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827
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-(2-bromophenoxy)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 23026734
2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
CID 174488794
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027060

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea (CID 23027849) is 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea is Cc1cnc(NC2CCC(NC(=O)N(C)C3(c4ccc(Cl)cc4)CC3)CC2)nc1N(C)C.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
The InChIKey is OQHQKHGLKRULJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN6O/c1-16-15-26-22(29-21(16)30(2)3)27-19-9-11-20(12-10-19)28-23(32)31(4)24(13-14-24)17-5-7-18(25)8-6-17/h5-8,15,19-20H,9-14H2,1-4H3,(H,28,32)(H,26,27,29).
What are the key properties of 1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea?
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea has a molecular weight of 457.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 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)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea is sourced from PubChem (CID 23027849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).