2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine

C20H30N6O2 — CID 129343408

IUPAC2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine
SMILESCc1noc(C2CCN(c3nccc(N[C@H]4CCCO[C@H]4C(C)C)n3)CC2)n1
InChIInChI=1S/C20H30N6O2/c1-13(2)18-16(5-4-12-27-18)23-17-6-9-21-20(24-17)26-10-7-15(8-11-26)19-22-14(3)25-28-19/h6,9,13,15-16,18H,4-5,7-8,10-12H2,1-3H3,(H,21,23,24)/t16-,18-/m0/s1
InChIKeyWREQVOQFRDZSQC-WMZOPIPTSA-N
MW386.50 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine

2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine (PubChem CID 129343408) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine
PubChem CID129343408
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine
SMILESCc1noc(C2CCN(c3nccc(N[C@H]4CCCO[C@H]4C(C)C)n3)CC2)n1
InChIInChI=1S/C20H30N6O2/c1-13(2)18-16(5-4-12-27-18)23-17-6-9-21-20(24-17)26-10-7-15(8-11-26)19-22-14(3)25-28-19/h6,9,13,15-16,18H,4-5,7-8,10-12H2,1-3H3,(H,21,23,24)/t16-,18-/m0/s1
InChIKeyWREQVOQFRDZSQC-WMZOPIPTSA-N
XLogP3.17
TPSA89.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine (CID 129343408) is 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine is Cc1noc(C2CCN(c3nccc(N[C@H]4CCCO[C@H]4C(C)C)n3)CC2)n1.
What is the InChIKey of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine?
The InChIKey is WREQVOQFRDZSQC-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-13(2)18-16(5-4-12-27-18)23-17-6-9-21-20(24-17)26-10-7-15(8-11-26)19-22-14(3)25-28-19/h6,9,13,15-16,18H,4-5,7-8,10-12H2,1-3H3,(H,21,23,24)/t16-,18-/m0/s1.
What are the key properties of 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine?
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine has a molecular weight of 386.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-[(2S,3S)-2-propan-2-yloxan-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 129343408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).