(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H18N6O — CID 2036397

IUPAC(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2[C@H](c2ccccn2)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C19H18N6O/c1-13-16(18(26)21-11-14-7-3-2-4-8-14)17(15-9-5-6-10-20-15)25-19(24-13)22-12-23-25/h2-10,12,16-17H,1,11H2,(H,21,26)(H,22,23,24)/t16-,17+/m0/s1
InChIKeyGASDESXNAVRGMF-DLBZAZTESA-N
MW346.39 g/mol
LogP2.13
Rot. Bonds4

About (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2036397) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2036397
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2[C@H](c2ccccn2)[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C19H18N6O/c1-13-16(18(26)21-11-14-7-3-2-4-8-14)17(15-9-5-6-10-20-15)25-19(24-13)22-12-23-25/h2-10,12,16-17H,1,11H2,(H,21,26)(H,22,23,24)/t16-,17+/m0/s1
InChIKeyGASDESXNAVRGMF-DLBZAZTESA-N
XLogP2.13
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

1-(5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 5166342
7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4750338
(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2142080
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070842
1-[7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4255758
7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4750343
7-(3-hydroxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3284416
N-benzyl-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 667101
1-[(7R)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 733000
5-methylidene-N-pyridin-1-ium-3-yl-7-pyridin-2-yl-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473013
N-benzyl-2-[3-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
CID 3879261
ethyl 5-methylidene-7-quinolin-6-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4199865

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2036397) is (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2ncnn2[C@H](c2ccccn2)[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GASDESXNAVRGMF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18N6O/c1-13-16(18(26)21-11-14-7-3-2-4-8-14)17(15-9-5-6-10-20-15)25-19(24-13)22-12-23-25/h2-10,12,16-17H,1,11H2,(H,21,26)(H,22,23,24)/t16-,17+/m0/s1.
What are the key properties of (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2036397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).