4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

C18H21N7O2 — CID 136728380

IUPAC4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCC(C)c1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]cn3)C2)nc2ncnn12
InChIInChI=1S/C18H21N7O2/c1-11(2)15-6-14(23-18-21-10-22-25(15)18)17(27)24-5-3-4-12(8-24)13-7-16(26)20-9-19-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20,26)/t12-/m0/s1
InChIKeyVOQMIPJQJVJVFR-LBPRGKRZSA-N
MW367.41 g/mol
LogP1.35
Rot. Bonds3

About 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one

4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136728380) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136728380
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCC(C)c1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]cn3)C2)nc2ncnn12
InChIInChI=1S/C18H21N7O2/c1-11(2)15-6-14(23-18-21-10-22-25(15)18)17(27)24-5-3-4-12(8-24)13-7-16(26)20-9-19-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20,26)/t12-/m0/s1
InChIKeyVOQMIPJQJVJVFR-LBPRGKRZSA-N
XLogP1.35
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one (CID 136728380) is 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is CC(C)c1cc(C(=O)N2CCC[C@H](c3cc(=O)[nH]cn3)C2)nc2ncnn12.
What is the InChIKey of 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is VOQMIPJQJVJVFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-11(2)15-6-14(23-18-21-10-22-25(15)18)17(27)24-5-3-4-12(8-24)13-7-16(26)20-9-19-13/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20,26)/t12-/m0/s1.
What are the key properties of 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one?
4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 367.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136728380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).