(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C19H17BrN6O2 — CID 1192000

IUPAC(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1Br
InChIInChI=1S/C19H17BrN6O2/c1-11-16(18(27)22-13-6-4-3-5-7-13)17(26-19(21-11)23-24-25-26)12-8-9-15(28-2)14(20)10-12/h3-10,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1
InChIKeyDQHNFGMWTPJUMX-KRWDZBQOSA-N
MW441.29 g/mol
LogP3.37
Rot. Bonds4

About (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1192000) has the molecular formula C19H17BrN6O2 and a molecular weight of 441.29 g/mol. Its IUPAC name is (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1192000
Molecular FormulaC19H17BrN6O2
Molecular Weight441.29 g/mol
Exact Mass440.06
IUPAC Name(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1Br
InChIInChI=1S/C19H17BrN6O2/c1-11-16(18(27)22-13-6-4-3-5-7-13)17(26-19(21-11)23-24-25-26)12-8-9-15(28-2)14(20)10-12/h3-10,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1
InChIKeyDQHNFGMWTPJUMX-KRWDZBQOSA-N
XLogP3.37
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1034053
(7R)-7-(3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845438
(7S)-7-(2,5-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737236
7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838705
2-methoxyethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633126
2-methoxyethyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776645
methyl 4-[(7S)-5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 1192308
(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993194
(7S)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1289989
7-(1,3-dihydro-2-benzofuran-5-yl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135832119
[2-ethoxy-4-[5-methyl-6-(phenylcarbamoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]phenyl] benzoate
CID 3707051
(7R)-N-(4-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136728526

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 1192000) is (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)cc1Br.
What is the InChIKey of (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DQHNFGMWTPJUMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17BrN6O2/c1-11-16(18(27)22-13-6-4-3-5-7-13)17(26-19(21-11)23-24-25-26)12-8-9-15(28-2)14(20)10-12/h3-10,17H,1-2H3,(H,22,27)(H,21,23,25)/t17-/m0/s1.
What are the key properties of (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 441.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1192000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).