N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C15H26N4O2S — CID 95897235

IUPACN-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCC(C)CCNc1ncc(S(C)(=O)=O)c([C@H]2CCCNC2)n1
InChIInChI=1S/C15H26N4O2S/c1-11(2)6-8-17-15-18-10-13(22(3,20)21)14(19-15)12-5-4-7-16-9-12/h10-12,16H,4-9H2,1-3H3,(H,17,18,19)/t12-/m0/s1
InChIKeyDPKGDDGHTAIRQQ-LBPRGKRZSA-N
MW326.47 g/mol
LogP1.81
Rot. Bonds6

About N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine

N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 95897235) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID95897235
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC NameN-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCC(C)CCNc1ncc(S(C)(=O)=O)c([C@H]2CCCNC2)n1
InChIInChI=1S/C15H26N4O2S/c1-11(2)6-8-17-15-18-10-13(22(3,20)21)14(19-15)12-5-4-7-16-9-12/h10-12,16H,4-9H2,1-3H3,(H,17,18,19)/t12-/m0/s1
InChIKeyDPKGDDGHTAIRQQ-LBPRGKRZSA-N
XLogP1.81
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
CID 154884571
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 95893655
2-(3-methylbutyl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
CID 95525185
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 70716018
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
CID 95874828
N-[(2,6-dimethyl-4-pyridinyl)methyl]-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 95894728
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
3-[2-[(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)amino]ethyl]-1,3-oxazolidin-2-one
CID 70735139
5-methylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-piperidin-3-ylpyrimidin-2-amine
CID 70753406
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 70736895
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 95870418

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 95897235) is N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine is CC(C)CCNc1ncc(S(C)(=O)=O)c([C@H]2CCCNC2)n1.
What is the InChIKey of N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is DPKGDDGHTAIRQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-11(2)6-8-17-15-18-10-13(22(3,20)21)14(19-15)12-5-4-7-16-9-12/h10-12,16H,4-9H2,1-3H3,(H,17,18,19)/t12-/m0/s1.
What are the key properties of N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 326.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 95897235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).