1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

C22H31N5O — CID 95302837

IUPAC1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)NC[C@@H](C3CCCCC3)N(C)C)c2)n1
InChIInChI=1S/C22H31N5O/c1-16-23-13-12-20(25-16)18-10-7-11-19(14-18)26-22(28)24-15-21(27(2)3)17-8-5-4-6-9-17/h7,10-14,17,21H,4-6,8-9,15H2,1-3H3,(H2,24,26,28)/t21-/m0/s1
InChIKeyYUGDIDFDHVNBEH-NRFANRHFSA-N
MW381.52 g/mol
LogP4.08
Rot. Bonds6

About 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (PubChem CID 95302837) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
PubChem CID95302837
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)NC[C@@H](C3CCCCC3)N(C)C)c2)n1
InChIInChI=1S/C22H31N5O/c1-16-23-13-12-20(25-16)18-10-7-11-19(14-18)26-22(28)24-15-21(27(2)3)17-8-5-4-6-9-17/h7,10-14,17,21H,4-6,8-9,15H2,1-3H3,(H2,24,26,28)/t21-/m0/s1
InChIKeyYUGDIDFDHVNBEH-NRFANRHFSA-N
XLogP4.08
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 118764919
N-[(1R,2S)-2-methylcyclohexyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]oxamide
CID 94193234
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119280479
4-(cyclopropylsulfamoyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 39028264
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289
9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985661
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707140
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-propan-2-yloxybenzamide
CID 39259940
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (CID 95302837) is 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is Cc1nccc(-c2cccc(NC(=O)NC[C@@H](C3CCCCC3)N(C)C)c2)n1.
What is the InChIKey of 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The InChIKey is YUGDIDFDHVNBEH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-23-13-12-20(25-16)18-10-7-11-19(14-18)26-22(28)24-15-21(27(2)3)17-8-5-4-6-9-17/h7,10-14,17,21H,4-6,8-9,15H2,1-3H3,(H2,24,26,28)/t21-/m0/s1.
What are the key properties of 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea has a molecular weight of 381.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 95302837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).