2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine

C14H17N3O2S — CID 134704423

IUPAC2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nccc(NC(C)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H17N3O2S/c1-10(16-14-8-9-15-11(2)17-14)12-4-6-13(7-5-12)20(3,18)19/h4-10H,1-3H3,(H,15,16,17)
InChIKeyFTIBBWGMIJYHAE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.36
Rot. Bonds4

About 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine

2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 134704423) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
PubChem CID134704423
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine
SMILESCc1nccc(NC(C)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C14H17N3O2S/c1-10(16-14-8-9-15-11(2)17-14)12-4-6-13(7-5-12)20(3,18)19/h4-10H,1-3H3,(H,15,16,17)
InChIKeyFTIBBWGMIJYHAE-UHFFFAOYSA-N
XLogP2.36
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine (CID 134704423) is 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine is Cc1nccc(NC(C)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is FTIBBWGMIJYHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10(16-14-8-9-15-11(2)17-14)12-4-6-13(7-5-12)20(3,18)19/h4-10H,1-3H3,(H,15,16,17).
What are the key properties of 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine?
2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 291.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 134704423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).