methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate

C20H18N6O3 — CID 1192308

IUPACmethyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C20H18N6O3/c1-12-16(18(27)22-15-6-4-3-5-7-15)17(26-20(21-12)23-24-25-26)13-8-10-14(11-9-13)19(28)29-2/h3-11,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1
InChIKeyJDMNNBZELQLNFC-KRWDZBQOSA-N
MW390.40 g/mol
LogP2.39
Rot. Bonds4

About methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 1192308) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID1192308
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Namemethyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C20H18N6O3/c1-12-16(18(27)22-15-6-4-3-5-7-15)17(26-20(21-12)23-24-25-26)13-8-10-14(11-9-13)19(28)29-2/h3-11,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1
InChIKeyJDMNNBZELQLNFC-KRWDZBQOSA-N
XLogP2.39
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate with MolForge

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Related Compounds

(7R)-N-(4-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136728526
(7R)-7-(4-butoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849038
(7R)-7-(3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845438
(7R)-5-methyl-7-phenyl-N-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 693556
(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192000
[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
CID 3707051
(7S)-7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845439
7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135832119
(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1289989
5-methyl-N-(4-methylphenyl)-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805315
(7R)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1188356
(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1034053

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 1192308) is methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1.
What is the InChIKey of methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is JDMNNBZELQLNFC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-12-16(18(27)22-15-6-4-3-5-7-15)17(26-20(21-12)23-24-25-26)13-8-10-14(11-9-13)19(28)29-2/h3-11,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1.
What are the key properties of methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 390.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 1192308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).