5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one

C17H17ClFN7O — CID 137291613

IUPAC5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one
SMILESCC(C)c1nnc2n1CCN(c1nc(-c3ccnc(F)c3)[nH]c(=O)c1Cl)C2
InChIInChI=1S/C17H17ClFN7O/c1-9(2)15-24-23-12-8-25(5-6-26(12)15)16-13(18)17(27)22-14(21-16)10-3-4-20-11(19)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,22,27)
InChIKeyBJVIIKMJLHPTLP-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.36
Rot. Bonds3

About 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one

5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one (PubChem CID 137291613) has the molecular formula C17H17ClFN7O and a molecular weight of 389.82 g/mol. Its IUPAC name is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one
PubChem CID137291613
Molecular FormulaC17H17ClFN7O
Molecular Weight389.82 g/mol
Exact Mass389.12
IUPAC Name5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one
SMILESCC(C)c1nnc2n1CCN(c1nc(-c3ccnc(F)c3)[nH]c(=O)c1Cl)C2
InChIInChI=1S/C17H17ClFN7O/c1-9(2)15-24-23-12-8-25(5-6-26(12)15)16-13(18)17(27)22-14(21-16)10-3-4-20-11(19)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,22,27)
InChIKeyBJVIIKMJLHPTLP-UHFFFAOYSA-N
XLogP2.36
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one (CID 137291613) is 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one is CC(C)c1nnc2n1CCN(c1nc(-c3ccnc(F)c3)[nH]c(=O)c1Cl)C2.
What is the InChIKey of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one?
The InChIKey is BJVIIKMJLHPTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN7O/c1-9(2)15-24-23-12-8-25(5-6-26(12)15)16-13(18)17(27)22-14(21-16)10-3-4-20-11(19)7-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,21,22,27).
What are the key properties of 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one?
5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one has a molecular weight of 389.82 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluoro-4-pyridinyl)-4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137291613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).