ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H25N5O3 — CID 135845957

IUPACethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H25N5O3/c1-3-34-26(33)23-18(2)29-27-30-25(21-12-8-14-28-16-21)31-32(27)24(23)20-11-7-13-22(15-20)35-17-19-9-5-4-6-10-19/h4-16,24H,3,17H2,1-2H3,(H,29,30,31)
InChIKeyMKEZWMAWPQALPE-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.77
Rot. Bonds7

About ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135845957) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135845957
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Nameethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H25N5O3/c1-3-34-26(33)23-18(2)29-27-30-25(21-12-8-14-28-16-21)31-32(27)24(23)20-11-7-13-22(15-20)35-17-19-9-5-4-6-10-19/h4-16,24H,3,17H2,1-2H3,(H,29,30,31)
InChIKeyMKEZWMAWPQALPE-UHFFFAOYSA-N
XLogP4.77
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-methyl-2-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135739852
benzyl (7S)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135884910
benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135881940
5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594342
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135843279
ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135610371
ethyl 2-(4-fluorophenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135718850
7-(3-methoxyphenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135856196
benzyl 7-(3-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695542
benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695582
benzyl 7-(4-hydroxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135593059

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135845957) is ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MKEZWMAWPQALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-3-34-26(33)23-18(2)29-27-30-25(21-12-8-14-28-16-21)31-32(27)24(23)20-11-7-13-22(15-20)35-17-19-9-5-4-6-10-19/h4-16,24H,3,17H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-7-(3-phenylmethoxyphenyl)-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135845957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).