2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H21N5O3 — CID 1263334

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(OC)c(OC)c3)nc2n1
InChIInChI=1S/C17H21N5O3/c1-4-5-12-9-15(23)22-17(19-12)20-16(21-22)18-10-11-6-7-13(24-2)14(8-11)25-3/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyNXLYPFYBQKOKFL-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.00
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1263334) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1263334
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(OC)c(OC)c3)nc2n1
InChIInChI=1S/C17H21N5O3/c1-4-5-12-9-15(23)22-17(19-12)20-16(21-22)18-10-11-6-7-13(24-2)14(8-11)25-3/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyNXLYPFYBQKOKFL-UHFFFAOYSA-N
XLogP2.00
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1263334) is 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCc1cc(=O)n2[nH]c(NCc3ccc(OC)c(OC)c3)nc2n1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NXLYPFYBQKOKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-5-12-9-15(23)22-17(19-12)20-16(21-22)18-10-11-6-7-13(24-2)14(8-11)25-3/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 343.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1263334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).