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

C15H15N5O3 — CID 1499541

IUPACmethyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)[C@H](c2ccc(C)cc2)Nc2nnnn21
InChIInChI=1S/C15H15N5O3/c1-8-4-6-10(7-5-8)12-11(9(2)21)13(14(22)23-3)20-15(16-12)17-18-19-20/h4-7,12H,1-3H3,(H,16,17,19)/t12-/m0/s1
InChIKeyGIKNHHNRVGAPIM-LBPRGKRZSA-N
MW313.32 g/mol
LogP1.12
Rot. Bonds3

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

methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 1499541) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID1499541
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Namemethyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)[C@H](c2ccc(C)cc2)Nc2nnnn21
InChIInChI=1S/C15H15N5O3/c1-8-4-6-10(7-5-8)12-11(9(2)21)13(14(22)23-3)20-15(16-12)17-18-19-20/h4-7,12H,1-3H3,(H,16,17,19)/t12-/m0/s1
InChIKeyGIKNHHNRVGAPIM-LBPRGKRZSA-N
XLogP1.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 137175960
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 973385
methyl (7S)-7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 1499569
1-[1-(4-methylphenyl)tetrazol-5-yl]ethanone
CID 84670641
ethyl 7-ethoxy-5-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 139218861
methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 651477
methyl (7S)-7-(4-ethoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859017
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136853867
methyl (7R)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562596
methyl (7S)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562597
1-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2976736

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate (CID 1499541) is methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)C1=C(C(C)=O)[C@H](c2ccc(C)cc2)Nc2nnnn21.
What is the InChIKey of methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is GIKNHHNRVGAPIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-8-4-6-10(7-5-8)12-11(9(2)21)13(14(22)23-3)20-15(16-12)17-18-19-20/h4-7,12H,1-3H3,(H,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 313.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 1499541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).