4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

C17H23N5O2S — CID 118709978

IUPAC4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nccc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C17H23N5O2S/c1-25(23,24)22-11-8-15(9-12-22)20-17-18-10-7-16(21-17)19-13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H2,18,19,20,21)
InChIKeyFWKYFRMGXJEMOV-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.92
Rot. Bonds6

About 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine

4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 118709978) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID118709978
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(Nc2nccc(NCc3ccccc3)n2)CC1
InChIInChI=1S/C17H23N5O2S/c1-25(23,24)22-11-8-15(9-12-22)20-17-18-10-7-16(21-17)19-13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H2,18,19,20,21)
InChIKeyFWKYFRMGXJEMOV-UHFFFAOYSA-N
XLogP1.92
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 118709978) is 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is CS(=O)(=O)N1CCC(Nc2nccc(NCc3ccccc3)n2)CC1.
What is the InChIKey of 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is FWKYFRMGXJEMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-25(23,24)22-11-8-15(9-12-22)20-17-18-10-7-16(21-17)19-13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 361.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118709978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).