(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H19N5O3 — CID 1306745

IUPAC(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1
InChIInChI=1S/C21H19N5O3/c1-12-5-3-4-6-15(12)25-20(27)18-13(2)24-21-22-10-23-26(21)19(18)14-7-8-16-17(9-14)29-11-28-16/h3-10,19H,11H2,1-2H3,(H,25,27)(H,22,23,24)/t19-/m0/s1
InChIKeySWUAXCIKDSUKQL-IBGZPJMESA-N
MW389.42 g/mol
LogP3.24
Rot. Bonds3

About (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1306745) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1306745
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1
InChIInChI=1S/C21H19N5O3/c1-12-5-3-4-6-15(12)25-20(27)18-13(2)24-21-22-10-23-26(21)19(18)14-7-8-16-17(9-14)29-11-28-16/h3-10,19H,11H2,1-2H3,(H,25,27)(H,22,23,24)/t19-/m0/s1
InChIKeySWUAXCIKDSUKQL-IBGZPJMESA-N
XLogP3.24
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1306745) is (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1.
What is the InChIKey of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SWUAXCIKDSUKQL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12-5-3-4-6-15(12)25-20(27)18-13(2)24-21-22-10-23-26(21)19(18)14-7-8-16-17(9-14)29-11-28-16/h3-10,19H,11H2,1-2H3,(H,25,27)(H,22,23,24)/t19-/m0/s1.
What are the key properties of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1306745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).