3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea

C17H20N6O — CID 75400115

IUPAC3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea
SMILESCN(Cc1ccnc(N(C)C)n1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H20N6O/c1-22(2)16-19-11-9-15(20-16)12-23(3)17(24)21-14-6-4-13(5-7-14)8-10-18/h4-7,9,11H,8,12H2,1-3H3,(H,21,24)
InChIKeyCLHLKHKMZWIWGT-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea

3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea (PubChem CID 75400115) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea
PubChem CID75400115
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea
SMILESCN(Cc1ccnc(N(C)C)n1)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H20N6O/c1-22(2)16-19-11-9-15(20-16)12-23(3)17(24)21-14-6-4-13(5-7-14)8-10-18/h4-7,9,11H,8,12H2,1-3H3,(H,21,24)
InChIKeyCLHLKHKMZWIWGT-UHFFFAOYSA-N
XLogP2.27
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
1-(4-chlorophenyl)-3-[[2-(dimethylamino)pyrimidin-4-yl]methyl]urea
CID 91967701
3-(4-cyanophenyl)-1-methyl-1-[(3-propyl-1H-pyrazol-5-yl)methyl]urea
CID 72934701
3-(4-iodophenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 47393550
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea
CID 86787104
3-[4-[2-(diethylamino)ethyl]phenyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 91652991
N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]acetamide
CID 122354210

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea (CID 75400115) is 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea is CN(Cc1ccnc(N(C)C)n1)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea?
The InChIKey is CLHLKHKMZWIWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22(2)16-19-11-9-15(20-16)12-23(3)17(24)21-14-6-4-13(5-7-14)8-10-18/h4-7,9,11H,8,12H2,1-3H3,(H,21,24).
What are the key properties of 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea?
3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea has a molecular weight of 324.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 75400115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).