(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C22H23BrN6O3 — CID 135939877

IUPAC(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21
InChIInChI=1S/C22H23BrN6O3/c1-4-11-32-17-10-9-14(23)12-15(17)20-19(13(2)24-22-26-27-28-29(20)22)21(30)25-16-7-5-6-8-18(16)31-3/h5-10,12,20H,4,11H2,1-3H3,(H,25,30)(H,24,26,28)/t20-/m0/s1
InChIKeyDDDUKXCQPWCYDL-FQEVSTJZSA-N
MW499.37 g/mol
LogP4.16
Rot. Bonds7

About (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135939877) has the molecular formula C22H23BrN6O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135939877
Molecular FormulaC22H23BrN6O3
Molecular Weight499.37 g/mol
Exact Mass498.10
IUPAC Name(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21
InChIInChI=1S/C22H23BrN6O3/c1-4-11-32-17-10-9-14(23)12-15(17)20-19(13(2)24-22-26-27-28-29(20)22)21(30)25-16-7-5-6-8-18(16)31-3/h5-10,12,20H,4,11H2,1-3H3,(H,25,30)(H,24,26,28)/t20-/m0/s1
InChIKeyDDDUKXCQPWCYDL-FQEVSTJZSA-N
XLogP4.16
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827221
(7S)-7-(5-bromo-2-propoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136761516
7-(5-bromo-2-propoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4172911
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826053
propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135880198
7-(5-bromo-2-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805339
N-(2,3-dimethylphenyl)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662586
7-(3-methoxy-4-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5093262
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842878
7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662614
(7R)-7-(4-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181499
(7S)-7-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178876

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135939877) is (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21.
What is the InChIKey of (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DDDUKXCQPWCYDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23BrN6O3/c1-4-11-32-17-10-9-14(23)12-15(17)20-19(13(2)24-22-26-27-28-29(20)22)21(30)25-16-7-5-6-8-18(16)31-3/h5-10,12,20H,4,11H2,1-3H3,(H,25,30)(H,24,26,28)/t20-/m0/s1.
What are the key properties of (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.37 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-bromo-2-propoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135939877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).