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

C19H16N6O3 — CID 1217470

IUPAC(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1
InChIInChI=1S/C19H16N6O3/c1-11-16(18(26)24-15-4-2-3-7-20-15)17(25-19(23-11)21-9-22-25)12-5-6-13-14(8-12)28-10-27-13/h2-9,17H,10H2,1H3,(H,20,24,26)(H,21,22,23)/t17-/m0/s1
InChIKeyKMMJDOKKNALYOI-KRWDZBQOSA-N
MW376.38 g/mol
LogP2.33
Rot. Bonds3

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

(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1217470) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1217470
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1
InChIInChI=1S/C19H16N6O3/c1-11-16(18(26)24-15-4-2-3-7-20-15)17(25-19(23-11)21-9-22-25)12-5-6-13-14(8-12)28-10-27-13/h2-9,17H,10H2,1H3,(H,20,24,26)(H,21,22,23)/t17-/m0/s1
InChIKeyKMMJDOKKNALYOI-KRWDZBQOSA-N
XLogP2.33
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135651819
5-methyl-N,7-dipyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3545515
7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847526
ethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725503
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
(7R)-5-methyl-N-(2-methylphenyl)-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136811001
7-(3,4-dichlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4157398
(7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135894840
N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4160592
7-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137189839
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755003

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1217470) is (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)n2ncnc2N1.
What is the InChIKey of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KMMJDOKKNALYOI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16N6O3/c1-11-16(18(26)24-15-4-2-3-7-20-15)17(25-19(23-11)21-9-22-25)12-5-6-13-14(8-12)28-10-27-13/h2-9,17H,10H2,1H3,(H,20,24,26)(H,21,22,23)/t17-/m0/s1.
What are the key properties of (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 376.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1217470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).