2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C15H15N7O2 — CID 167858157

IUPAC2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2cn(Cc3nc4c(c(=O)[nH]3)COCC4)nn2)cn1
InChIInChI=1S/C15H15N7O2/c16-13-2-1-9(5-17-13)12-6-22(21-20-12)7-14-18-11-3-4-24-8-10(11)15(23)19-14/h1-2,5-6H,3-4,7-8H2,(H2,16,17)(H,18,19,23)
InChIKeyNKQHYXOOIIBXOH-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.13
Rot. Bonds3

About 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 167858157) has the molecular formula C15H15N7O2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID167858157
Molecular FormulaC15H15N7O2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2cn(Cc3nc4c(c(=O)[nH]3)COCC4)nn2)cn1
InChIInChI=1S/C15H15N7O2/c16-13-2-1-9(5-17-13)12-6-22(21-20-12)7-14-18-11-3-4-24-8-10(11)15(23)19-14/h1-2,5-6H,3-4,7-8H2,(H2,16,17)(H,18,19,23)
InChIKeyNKQHYXOOIIBXOH-UHFFFAOYSA-N
XLogP0.13
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 167858157) is 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is Nc1ccc(-c2cn(Cc3nc4c(c(=O)[nH]3)COCC4)nn2)cn1.
What is the InChIKey of 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is NKQHYXOOIIBXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O2/c16-13-2-1-9(5-17-13)12-6-22(21-20-12)7-14-18-11-3-4-24-8-10(11)15(23)19-14/h1-2,5-6H,3-4,7-8H2,(H2,16,17)(H,18,19,23).
What are the key properties of 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 325.33 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-amino-3-pyridinyl)triazol-1-yl]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 167858157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).