ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C19H16ClN5O2 — CID 2111980

IUPACethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H16ClN5O2/c1-2-27-18(26)15-16(12-8-4-3-5-9-12)21-19-22-23-24-25(19)17(15)13-10-6-7-11-14(13)20/h3-11,17H,2H2,1H3,(H,21,22,24)/t17-/m1/s1
InChIKeyVWVMJQWUZJYGJS-QGZVFWFLSA-N
MW381.82 g/mol
LogP3.32
Rot. Bonds4

About ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2111980) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2111980
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Nameethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C19H16ClN5O2/c1-2-27-18(26)15-16(12-8-4-3-5-9-12)21-19-22-23-24-25(19)17(15)13-10-6-7-11-14(13)20/h3-11,17H,2H2,1H3,(H,21,22,24)/t17-/m1/s1
InChIKeyVWVMJQWUZJYGJS-QGZVFWFLSA-N
XLogP3.32
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (7S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 693619
ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1162476
ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135548923
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
ethyl (7R)-7-(2-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2018542
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
butyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805820
2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776769
ethyl (4S)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888600
ethyl 4-(2-chlorophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584151
ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135959875
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 2111980) is ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nnnn2[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VWVMJQWUZJYGJS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-2-27-18(26)15-16(12-8-4-3-5-9-12)21-19-22-23-24-25(19)17(15)13-10-6-7-11-14(13)20/h3-11,17H,2H2,1H3,(H,21,22,24)/t17-/m1/s1.
What are the key properties of ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2111980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).