2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

C21H23N5O3 — CID 663529

IUPAC2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
SMILESCOCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C21H23N5O3/c1-28-13-19(27)23-20-24-21-22-17(14-8-10-16(29-2)11-9-14)12-18(26(21)25-20)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H2,22,23,24,25,27)
InChIKeyXZCRHOQWFQOMQV-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.02
Rot. Bonds6

About 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide (PubChem CID 663529) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
PubChem CID663529
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
SMILESCOCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C21H23N5O3/c1-28-13-19(27)23-20-24-21-22-17(14-8-10-16(29-2)11-9-14)12-18(26(21)25-20)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H2,22,23,24,25,27)
InChIKeyXZCRHOQWFQOMQV-UHFFFAOYSA-N
XLogP3.02
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?
The IUPAC name of 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide (CID 663529) is 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide is COCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(OC)cc1)N2.
What is the InChIKey of 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?
The InChIKey is XZCRHOQWFQOMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-13-19(27)23-20-24-21-22-17(14-8-10-16(29-2)11-9-14)12-18(26(21)25-20)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H2,22,23,24,25,27).
What are the key properties of 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide?
2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 663529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).