N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide

C22H25N5O4 — CID 663433

IUPACN-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C22H25N5O4/c1-29-13-20(28)24-21-25-22-23-18(14-4-8-16(30-2)9-5-14)12-19(27(22)26-21)15-6-10-17(31-3)11-7-15/h4-11,18-19H,12-13H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyCHKWJTCAEYFHKQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.03
Rot. Bonds7

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

N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide (PubChem CID 663433) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
PubChem CID663433
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC NameN-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2
InChIInChI=1S/C22H25N5O4/c1-29-13-20(28)24-21-25-22-23-18(14-4-8-16(30-2)9-5-14)12-19(27(22)26-21)15-6-10-17(31-3)11-7-15/h4-11,18-19H,12-13H2,1-3H3,(H2,23,24,25,26,28)
InChIKeyCHKWJTCAEYFHKQ-UHFFFAOYSA-N
XLogP3.03
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide (CID 663433) is N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide is COCC(=O)Nc1nc2n(n1)C(c1ccc(OC)cc1)CC(c1ccc(OC)cc1)N2.
What is the InChIKey of N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
The InChIKey is CHKWJTCAEYFHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-29-13-20(28)24-21-25-22-23-18(14-4-8-16(30-2)9-5-14)12-19(27(22)26-21)15-6-10-17(31-3)11-7-15/h4-11,18-19H,12-13H2,1-3H3,(H2,23,24,25,26,28).
What are the key properties of N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide?
N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide has a molecular weight of 423.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 663433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).