1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea

C20H26Cl2N6O — CID 23027298

IUPAC1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCc1cnc(NC2CCC(NC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C20H26Cl2N6O/c1-12-11-23-19(27-18(12)28(2)3)24-15-4-6-16(7-5-15)25-20(29)26-17-9-13(21)8-14(22)10-17/h8-11,15-16H,4-7H2,1-3H3,(H,23,24,27)(H2,25,26,29)
InChIKeyKAKYAUHDSMXVBO-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.70
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea

1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 23027298) has the molecular formula C20H26Cl2N6O and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
PubChem CID23027298
Molecular FormulaC20H26Cl2N6O
Molecular Weight437.38 g/mol
Exact Mass436.15
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCc1cnc(NC2CCC(NC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)nc1N(C)C
InChIInChI=1S/C20H26Cl2N6O/c1-12-11-23-19(27-18(12)28(2)3)24-15-4-6-16(7-5-15)25-20(29)26-17-9-13(21)8-14(22)10-17/h8-11,15-16H,4-7H2,1-3H3,(H,23,24,27)(H2,25,26,29)
InChIKeyKAKYAUHDSMXVBO-UHFFFAOYSA-N
XLogP4.70
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
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
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-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
CID 174488794
1-(3-chloro-5-methylphenyl)-3-cyclohexylurea
CID 143846785
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026617

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea (CID 23027298) is 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea is Cc1cnc(NC2CCC(NC(=O)Nc3cc(Cl)cc(Cl)c3)CC2)nc1N(C)C.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
The InChIKey is KAKYAUHDSMXVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N6O/c1-12-11-23-19(27-18(12)28(2)3)24-15-4-6-16(7-5-15)25-20(29)26-17-9-13(21)8-14(22)10-17/h8-11,15-16H,4-7H2,1-3H3,(H,23,24,27)(H2,25,26,29).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 437.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 23027298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).