1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea

C16H18N6O — CID 86787104

IUPAC1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)Nc1cncnc1N(C)C
InChIInChI=1S/C16H18N6O/c1-21(2)15-14(9-18-11-19-15)20-16(23)22(3)10-13-6-4-12(8-17)5-7-13/h4-7,9,11H,10H2,1-3H3,(H,20,23)
InChIKeyRVTRTRPUJWWPEF-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.08
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea

1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea (PubChem CID 86787104) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea
PubChem CID86787104
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea
SMILESCN(Cc1ccc(C#N)cc1)C(=O)Nc1cncnc1N(C)C
InChIInChI=1S/C16H18N6O/c1-21(2)15-14(9-18-11-19-15)20-16(23)22(3)10-13-6-4-12(8-17)5-7-13/h4-7,9,11H,10H2,1-3H3,(H,20,23)
InChIKeyRVTRTRPUJWWPEF-UHFFFAOYSA-N
XLogP2.08
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-(2,6-diethylphenyl)-1-methylurea
CID 86987271
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
3-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 87010194
3-[4-(4-cyanophenoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 60591675
5-chloro-N-[4-(dimethylamino)pyrimidin-5-yl]pyridine-2-carboxamide
CID 71914219
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
2-acetamido-N-[(4-cyanophenyl)methyl]-N,3-dimethylbutanamide
CID 134054757
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
3-[4-(cyanomethyl)phenyl]-1-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-1-methylurea
CID 75400115
5-cyano-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 63718577
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 47172039
1-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-naphthalen-1-ylurea
CID 78894452

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea (CID 86787104) is 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea is CN(Cc1ccc(C#N)cc1)C(=O)Nc1cncnc1N(C)C.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea?
The InChIKey is RVTRTRPUJWWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-21(2)15-14(9-18-11-19-15)20-16(23)22(3)10-13-6-4-12(8-17)5-7-13/h4-7,9,11H,10H2,1-3H3,(H,20,23).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea?
1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea has a molecular weight of 310.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[4-(dimethylamino)pyrimidin-5-yl]-1-methylurea is sourced from PubChem (CID 86787104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).