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

C12H21N5O2S — CID 50960313

IUPAC4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCCNc1ccnc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H21N5O2S/c1-3-13-11-4-7-14-12(16-11)15-10-5-8-17(9-6-10)20(2,18)19/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,13,14,15,16)
InChIKeyHQNUIQGQVWMNTK-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.74
Rot. Bonds5

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

4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 50960313) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID50960313
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Name4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCCNc1ccnc(NC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H21N5O2S/c1-3-13-11-4-7-14-12(16-11)15-10-5-8-17(9-6-10)20(2,18)19/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,13,14,15,16)
InChIKeyHQNUIQGQVWMNTK-UHFFFAOYSA-N
XLogP0.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 50960313) is 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is CCNc1ccnc(NC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HQNUIQGQVWMNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-3-13-11-4-7-14-12(16-11)15-10-5-8-17(9-6-10)20(2,18)19/h4,7,10H,3,5-6,8-9H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 299.40 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 50960313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).