1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea

C16H21N5O — CID 72718253

IUPAC1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2nccc(N(C)C)n2)cc1C
InChIInChI=1S/C16H21N5O/c1-11-5-6-13(9-12(11)2)19-16(22)18-10-14-17-8-7-15(20-14)21(3)4/h5-9H,10H2,1-4H3,(H2,18,19,22)
InChIKeyVMMQEGBYLRKISL-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.48
Rot. Bonds4

About 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea

1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 72718253) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea
PubChem CID72718253
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2nccc(N(C)C)n2)cc1C
InChIInChI=1S/C16H21N5O/c1-11-5-6-13(9-12(11)2)19-16(22)18-10-14-17-8-7-15(20-14)21(3)4/h5-9H,10H2,1-4H3,(H2,18,19,22)
InChIKeyVMMQEGBYLRKISL-UHFFFAOYSA-N
XLogP2.48
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[4-(dimethylamino)pyrimidin-2-yl]methyl]urea
CID 122322455
1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 72718258
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-fluoro-4-methylbenzamide
CID 122322557
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-4-methylbenzamide
CID 91967035
1-(4-chloro-3-methoxyphenyl)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]urea
CID 121137192
4-acetyl-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]benzamide
CID 122322625
N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-2,4-difluorobenzamide
CID 91967056
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-(3,4-dimethylphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388283
5-bromo-N-[[4-(dimethylamino)pyrimidin-2-yl]methyl]furan-2-carboxamide
CID 72718232
1-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(3,4-dimethylphenyl)urea
CID 122287217

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea (CID 72718253) is 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)NCc2nccc(N(C)C)n2)cc1C.
What is the InChIKey of 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is VMMQEGBYLRKISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-11-5-6-13(9-12(11)2)19-16(22)18-10-14-17-8-7-15(20-14)21(3)4/h5-9H,10H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea?
1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 299.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)pyrimidin-2-yl]methyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 72718253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).