1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea

C16H20N4O3S — CID 118773929

IUPAC1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
SMILESCc1cc(C)nc(CNC(=O)Nc2cc(S(C)(=O)=O)ccc2C)n1
InChIInChI=1S/C16H20N4O3S/c1-10-5-6-13(24(4,22)23)8-14(10)20-16(21)17-9-15-18-11(2)7-12(3)19-15/h5-8H,9H2,1-4H3,(H2,17,20,21)
InChIKeyTVABCHVPBSJFFN-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.13
Rot. Bonds4

About 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea

1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea (PubChem CID 118773929) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
PubChem CID118773929
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea
SMILESCc1cc(C)nc(CNC(=O)Nc2cc(S(C)(=O)=O)ccc2C)n1
InChIInChI=1S/C16H20N4O3S/c1-10-5-6-13(24(4,22)23)8-14(10)20-16(21)17-9-15-18-11(2)7-12(3)19-15/h5-8H,9H2,1-4H3,(H2,17,20,21)
InChIKeyTVABCHVPBSJFFN-UHFFFAOYSA-N
XLogP2.13
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-5-methylsulfonylphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 51080320
1-(2-methyl-5-methylsulfonylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 47033074
2-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
7-methyl-N-(2-methyl-5-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 27990793
(2S)-2-amino-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 107568455
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
2-amino-2-methyl-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 60846841
1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-(dimethylsulfamoylamino)phenyl]urea
CID 72918904
3-ethyl-N-(2-methyl-5-methylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 63139414
3,4-dichloro-N-(2-methyl-5-methylsulfonylphenyl)benzamide
CID 27990929
5-chloro-N-(2-methyl-5-methylsulfonylphenyl)pentanamide
CID 43346625
2-(1-aminocyclopentyl)-N-(2-methyl-5-methylsulfonylphenyl)acetamide
CID 64685014

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The IUPAC name of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea (CID 118773929) is 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea is Cc1cc(C)nc(CNC(=O)Nc2cc(S(C)(=O)=O)ccc2C)n1.
What is the InChIKey of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
The InChIKey is TVABCHVPBSJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-5-6-13(24(4,22)23)8-14(10)20-16(21)17-9-15-18-11(2)7-12(3)19-15/h5-8H,9H2,1-4H3,(H2,17,20,21).
What are the key properties of 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea?
1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea has a molecular weight of 348.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-(2-methyl-5-methylsulfonylphenyl)urea is sourced from PubChem (CID 118773929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).