2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine

C14H18N4O2S — CID 80795260

IUPAC2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
SMILESCc1nc(N)c(C)c(NCc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H18N4O2S/c1-9-13(15)17-10(2)18-14(9)16-8-11-4-6-12(7-5-11)21(3,19)20/h4-7H,8H2,1-3H3,(H3,15,16,17,18)
InChIKeyJIUHLCONFFNGBA-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.69
Rot. Bonds4

About 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine

2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine (PubChem CID 80795260) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
PubChem CID80795260
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
SMILESCc1nc(N)c(C)c(NCc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H18N4O2S/c1-9-13(15)17-10(2)18-14(9)16-8-11-4-6-12(7-5-11)21(3,19)20/h4-7H,8H2,1-3H3,(H3,15,16,17,18)
InChIKeyJIUHLCONFFNGBA-UHFFFAOYSA-N
XLogP1.69
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(4-fluorophenyl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80777941
2,5-dimethyl-4-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 80831875
5-ethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine
CID 80796060
2,5-dimethyl-4-N-[(6-methyl-2-pyridinyl)methyl]pyrimidine-4,6-diamine
CID 80822600
4-N-[(2-methoxy-4-pyridinyl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80831708
4-methyl-2-N-[(4-methylsulfonylphenyl)methyl]pyridine-2,5-diamine
CID 79175645
4-N-benzyl-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80980993
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
4-N-benzyl-5-methyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80980652
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 53499530
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-propylimidazol-2-amine
CID 106567157
5-chloro-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591368

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine (CID 80795260) is 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine is Cc1nc(N)c(C)c(NCc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
The InChIKey is JIUHLCONFFNGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-9-13(15)17-10(2)18-14(9)16-8-11-4-6-12(7-5-11)21(3,19)20/h4-7H,8H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine?
2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine has a molecular weight of 306.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-N-[(4-methylsulfonylphenyl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80795260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).