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

C26H24N6O3 — CID 4750338

IUPAC7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2C(c2ccc(OCc3ccccc3)c(OC)c2)C1C(=O)Nc1ccccn1
InChIInChI=1S/C26H24N6O3/c1-17-23(25(33)31-22-10-6-7-13-27-22)24(32-26(30-17)28-16-29-32)19-11-12-20(21(14-19)34-2)35-15-18-8-4-3-5-9-18/h3-14,16,23-24H,1,15H2,2H3,(H,27,31,33)(H,28,29,30)
InChIKeySRUYTBXWXVFTBU-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.04
Rot. Bonds7

About 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

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 (PubChem CID 4750338) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4750338
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2C(c2ccc(OCc3ccccc3)c(OC)c2)C1C(=O)Nc1ccccn1
InChIInChI=1S/C26H24N6O3/c1-17-23(25(33)31-22-10-6-7-13-27-22)24(32-26(30-17)28-16-29-32)19-11-12-20(21(14-19)34-2)35-15-18-8-4-3-5-9-18/h3-14,16,23-24H,1,15H2,2H3,(H,27,31,33)(H,28,29,30)
InChIKeySRUYTBXWXVFTBU-UHFFFAOYSA-N
XLogP4.04
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070844
(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2324768
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-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4608855
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
(7S)-N-(2-methoxyphenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767659
ethyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3274269
(7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135927625
(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
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1Nc2ncnn2C(c2ccc(OCc3ccccc3)c(OC)c2)C1C(=O)Nc1ccccn1.
What is the InChIKey of 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?
The InChIKey is SRUYTBXWXVFTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-17-23(25(33)31-22-10-6-7-13-27-22)24(32-26(30-17)28-16-29-32)19-11-12-20(21(14-19)34-2)35-15-18-8-4-3-5-9-18/h3-14,16,23-24H,1,15H2,2H3,(H,27,31,33)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 468.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4750338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).