methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H17N5O3 — CID 2233796

IUPACmethyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2nnnn2[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C15H17N5O3/c1-4-23-11-7-5-10(6-8-11)13-12(14(21)22-3)9(2)16-15-17-18-19-20(13)15/h5-8,12-13H,2,4H2,1,3H3,(H,16,17,19)/t12-,13+/m1/s1
InChIKeyGLEWFVXHNIAFCG-OLZOCXBDSA-N
MW315.33 g/mol
LogP1.39
Rot. Bonds4

About methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2233796) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2233796
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Namemethyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2nnnn2[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)OC
InChIInChI=1S/C15H17N5O3/c1-4-23-11-7-5-10(6-8-11)13-12(14(21)22-3)9(2)16-15-17-18-19-20(13)15/h5-8,12-13H,2,4H2,1,3H3,(H,16,17,19)/t12-,13+/m1/s1
InChIKeyGLEWFVXHNIAFCG-OLZOCXBDSA-N
XLogP1.39
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 7-(3,4-dimethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3529804
ethyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3274269
methyl 6-benzoyl-7-(4-ethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 3995023
7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2947968
2-methoxyethyl 7-(4-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633145
methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
methyl (7S)-7-(4-ethoxyphenyl)-6-(3-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075957
7-(4-bromophenyl)-5-methylidene-N-phenyl-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3274271
7-(3,4-dichlorophenyl)-N-(2-methoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5047808
methyl (7R)-7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135611353
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 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2233796) is methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is C=C1Nc2nnnn2[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GLEWFVXHNIAFCG-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-4-23-11-7-5-10(6-8-11)13-12(14(21)22-3)9(2)16-15-17-18-19-20(13)15/h5-8,12-13H,2,4H2,1,3H3,(H,16,17,19)/t12-,13+/m1/s1.
What are the key properties of methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2233796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).