2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

C16H18F3N5O2S — CID 163290512

IUPAC2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(NC2CCNCC2)n1
InChIInChI=1S/C16H18F3N5O2S/c1-27(25,26)16-23-13(21-9-2-4-20-5-3-9)8-14(24-16)22-10-6-11(17)15(19)12(18)7-10/h6-9,20H,2-5H2,1H3,(H2,21,22,23,24)
InChIKeyILYYYBBTCUHTMM-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.20
Rot. Bonds5

About 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 163290512) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID163290512
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(NC2CCNCC2)n1
InChIInChI=1S/C16H18F3N5O2S/c1-27(25,26)16-23-13(21-9-2-4-20-5-3-9)8-14(24-16)22-10-6-11(17)15(19)12(18)7-10/h6-9,20H,2-5H2,1H3,(H2,21,22,23,24)
InChIKeyILYYYBBTCUHTMM-UHFFFAOYSA-N
XLogP2.20
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (CID 163290512) is 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is CS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(NC2CCNCC2)n1.
What is the InChIKey of 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is ILYYYBBTCUHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-27(25,26)16-23-13(21-9-2-4-20-5-3-9)8-14(24-16)22-10-6-11(17)15(19)12(18)7-10/h6-9,20H,2-5H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 401.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 163290512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).