4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C16H19ClN4O2S — CID 54581026

IUPAC4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H19ClN4O2S/c1-24(22,23)21-10-7-14(8-11-21)19-16-18-9-6-15(20-16)12-2-4-13(17)5-3-12/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,19,20)
InChIKeyPQYORBMXWUHIGG-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.63
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 54581026) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID54581026
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H19ClN4O2S/c1-24(22,23)21-10-7-14(8-11-21)19-16-18-9-6-15(20-16)12-2-4-13(17)5-3-12/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,19,20)
InChIKeyPQYORBMXWUHIGG-UHFFFAOYSA-N
XLogP2.63
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 54581026) is 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is PQYORBMXWUHIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-24(22,23)21-10-7-14(8-11-21)19-16-18-9-6-15(20-16)12-2-4-13(17)5-3-12/h2-6,9,14H,7-8,10-11H2,1H3,(H,18,19,20).
What are the key properties of 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 366.87 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 54581026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).