6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine

C17H31N3O2S — CID 25131544

IUPAC6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine
SMILESCC(C)CCc1cc(NCC(C)C)nc(S(=O)(=O)CC(C)C)n1
InChIInChI=1S/C17H31N3O2S/c1-12(2)7-8-15-9-16(18-10-13(3)4)20-17(19-15)23(21,22)11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H,18,19,20)
InChIKeyQRLVLVQSHWPUKP-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.56
Rot. Bonds9

About 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine

6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine (PubChem CID 25131544) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine
PubChem CID25131544
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine
SMILESCC(C)CCc1cc(NCC(C)C)nc(S(=O)(=O)CC(C)C)n1
InChIInChI=1S/C17H31N3O2S/c1-12(2)7-8-15-9-16(18-10-13(3)4)20-17(19-15)23(21,22)11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H,18,19,20)
InChIKeyQRLVLVQSHWPUKP-UHFFFAOYSA-N
XLogP3.56
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine?
The IUPAC name of 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine (CID 25131544) is 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine is CC(C)CCc1cc(NCC(C)C)nc(S(=O)(=O)CC(C)C)n1.
What is the InChIKey of 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine?
The InChIKey is QRLVLVQSHWPUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-12(2)7-8-15-9-16(18-10-13(3)4)20-17(19-15)23(21,22)11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H,18,19,20).
What are the key properties of 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine?
6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine has a molecular weight of 341.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-N-(2-methylpropyl)-2-(2-methylpropylsulfonyl)pyrimidin-4-amine is sourced from PubChem (CID 25131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).