7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H22N6O — CID 79704125

IUPAC7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)N(CC1CCNCC1)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C14H22N6O/c1-10(2)19(8-11-3-5-15-6-4-11)12-7-13-17-18-14(21)20(13)9-16-12/h7,9-11,15H,3-6,8H2,1-2H3,(H,18,21)
InChIKeyUQHCYRZXFBPHHC-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.63
Rot. Bonds4

About 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 79704125) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID79704125
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCC(C)N(CC1CCNCC1)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C14H22N6O/c1-10(2)19(8-11-3-5-15-6-4-11)12-7-13-17-18-14(21)20(13)9-16-12/h7,9-11,15H,3-6,8H2,1-2H3,(H,18,21)
InChIKeyUQHCYRZXFBPHHC-UHFFFAOYSA-N
XLogP0.63
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 79704125) is 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(C)N(CC1CCNCC1)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UQHCYRZXFBPHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-10(2)19(8-11-3-5-15-6-4-11)12-7-13-17-18-14(21)20(13)9-16-12/h7,9-11,15H,3-6,8H2,1-2H3,(H,18,21).
What are the key properties of 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 290.37 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[piperidin-4-ylmethyl(propan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 79704125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).