methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C14H15N5O3 — CID 136776577

IUPACmethyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(O)cc2)n2nnnc2N1
InChIInChI=1S/C14H15N5O3/c1-3-10-11(13(21)22-2)12(8-4-6-9(20)7-5-8)19-14(15-10)16-17-18-19/h4-7,12,20H,3H2,1-2H3,(H,15,16,18)/t12-/m0/s1
InChIKeyYJQTYDZQMCHRPC-LBPRGKRZSA-N
MW301.31 g/mol
LogP1.23
Rot. Bonds3

About methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136776577) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136776577
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Namemethyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(O)cc2)n2nnnc2N1
InChIInChI=1S/C14H15N5O3/c1-3-10-11(13(21)22-2)12(8-4-6-9(20)7-5-8)19-14(15-10)16-17-18-19/h4-7,12,20H,3H2,1-2H3,(H,15,16,18)/t12-/m0/s1
InChIKeyYJQTYDZQMCHRPC-LBPRGKRZSA-N
XLogP1.23
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (7S)-7-(3,4-dimethoxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776543
methyl (7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-ethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776573
methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 651477
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
2-methoxyethyl (7S)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135849413
(7S)-7-(4-hydroxyphenyl)-N,5-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135968830
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075992
methyl (7S)-5-ethyl-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136676077

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136776577) is methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(O)cc2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YJQTYDZQMCHRPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-3-10-11(13(21)22-2)12(8-4-6-9(20)7-5-8)19-14(15-10)16-17-18-19/h4-7,12,20H,3H2,1-2H3,(H,15,16,18)/t12-/m0/s1.
What are the key properties of methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-5-ethyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136776577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).