7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H23N5O3 — CID 3245430

IUPAC7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21
InChIInChI=1S/C22H23N5O3/c1-4-30-17-8-6-5-7-16(17)19-18(20(23)28)13(2)24-22-25-21(26-27(19)22)14-9-11-15(29-3)12-10-14/h5-12,19H,4H2,1-3H3,(H2,23,28)(H,24,25,26)
InChIKeyNMHSTTMKOCKHGH-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.13
Rot. Bonds6

About 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3245430) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3245430
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21
InChIInChI=1S/C22H23N5O3/c1-4-30-17-8-6-5-7-16(17)19-18(20(23)28)13(2)24-22-25-21(26-27(19)22)14-9-11-15(29-3)12-10-14/h5-12,19H,4H2,1-3H3,(H2,23,28)(H,24,25,26)
InChIKeyNMHSTTMKOCKHGH-UHFFFAOYSA-N
XLogP3.13
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3245430) is 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(-c3ccc(OC)cc3)nn21.
What is the InChIKey of 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NMHSTTMKOCKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-4-30-17-8-6-5-7-16(17)19-18(20(23)28)13(2)24-22-25-21(26-27(19)22)14-9-11-15(29-3)12-10-14/h5-12,19H,4H2,1-3H3,(H2,23,28)(H,24,25,26).
What are the key properties of 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3245430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).