7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H21N5O2 — CID 106144949

IUPAC7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(C)(C)CCCO)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H21N5O2/c1-9-15-10(7-11-16-17-12(20)18(9)11)14-8-13(2,3)5-4-6-19/h7,14,19H,4-6,8H2,1-3H3,(H,17,20)
InChIKeyRVGNXXDWIYSKOW-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.94
Rot. Bonds6

About 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106144949) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106144949
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(C)(C)CCCO)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H21N5O2/c1-9-15-10(7-11-16-17-12(20)18(9)11)14-8-13(2,3)5-4-6-19/h7,14,19H,4-6,8H2,1-3H3,(H,17,20)
InChIKeyRVGNXXDWIYSKOW-UHFFFAOYSA-N
XLogP0.94
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106144949) is 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(C)(C)CCCO)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RVGNXXDWIYSKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9-15-10(7-11-16-17-12(20)18(9)11)14-8-13(2,3)5-4-6-19/h7,14,19H,4-6,8H2,1-3H3,(H,17,20).
What are the key properties of 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 279.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-hydroxy-2,2-dimethylpentyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106144949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).