3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

C18H24N6O — CID 126808470

IUPAC3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ncccn1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C18H24N6O/c25-17(9-8-15-19-10-5-11-20-15)23-13-4-6-14(23)18-22-21-16-7-2-1-3-12-24(16)18/h5,10-11,14H,1-4,6-9,12-13H2
InChIKeyTUIKICHYAUNQBT-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.09
Rot. Bonds4

About 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 126808470) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID126808470
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ncccn1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C18H24N6O/c25-17(9-8-15-19-10-5-11-20-15)23-13-4-6-14(23)18-22-21-16-7-2-1-3-12-24(16)18/h5,10-11,14H,1-4,6-9,12-13H2
InChIKeyTUIKICHYAUNQBT-UHFFFAOYSA-N
XLogP2.09
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 126808470) is 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ncccn1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is TUIKICHYAUNQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c25-17(9-8-15-19-10-5-11-20-15)23-13-4-6-14(23)18-22-21-16-7-2-1-3-12-24(16)18/h5,10-11,14H,1-4,6-9,12-13H2.
What are the key properties of 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 340.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126808470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).