4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine

C14H24N4O2S — CID 97200812

IUPAC4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1cc(N2CCC[C@H](CS(C)(=O)=O)C2)nc(N)n1
InChIInChI=1S/C14H24N4O2S/c1-10(2)12-7-13(17-14(15)16-12)18-6-4-5-11(8-18)9-21(3,19)20/h7,10-11H,4-6,8-9H2,1-3H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyAJXNNMIFZQUMPT-NSHDSACASA-N
MW312.44 g/mol
LogP1.44
Rot. Bonds4

About 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine

4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine (PubChem CID 97200812) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
PubChem CID97200812
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1cc(N2CCC[C@H](CS(C)(=O)=O)C2)nc(N)n1
InChIInChI=1S/C14H24N4O2S/c1-10(2)12-7-13(17-14(15)16-12)18-6-4-5-11(8-18)9-21(3,19)20/h7,10-11H,4-6,8-9H2,1-3H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyAJXNNMIFZQUMPT-NSHDSACASA-N
XLogP1.44
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine (CID 97200812) is 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine is CC(C)c1cc(N2CCC[C@H](CS(C)(=O)=O)C2)nc(N)n1.
What is the InChIKey of 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine?
The InChIKey is AJXNNMIFZQUMPT-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-10(2)12-7-13(17-14(15)16-12)18-6-4-5-11(8-18)9-21(3,19)20/h7,10-11H,4-6,8-9H2,1-3H3,(H2,15,16,17)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine?
4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine has a molecular weight of 312.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]-6-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 97200812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).