N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C21H22N6OS — CID 135648645

IUPACN-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C21H22N6OS/c1-12-5-10-17(13(2)11-12)23-20(28)18-14(3)22-21-24-25-26-27(21)19(18)15-6-8-16(29-4)9-7-15/h5-11,19H,1-4H3,(H,23,28)(H,22,24,26)
InChIKeyLXQQITGKUHMONQ-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.94
Rot. Bonds4

About N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135648645) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135648645
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1
InChIInChI=1S/C21H22N6OS/c1-12-5-10-17(13(2)11-12)23-20(28)18-14(3)22-21-24-25-26-27(21)19(18)15-6-8-16(29-4)9-7-15/h5-11,19H,1-4H3,(H,23,28)(H,22,24,26)
InChIKeyLXQQITGKUHMONQ-UHFFFAOYSA-N
XLogP3.94
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-7-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679987
(7R)-N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679991
(7R)-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135680008
(7S)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824299
N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826817
N-(2,4-dimethylphenyl)-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826937
7-(5-bromo-2-fluorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572468
7-[4-[(4-bromophenyl)methoxy]phenyl]-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826885
N-(2,4-dimethylphenyl)-5-methyl-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827110
N-(2,4-dimethylphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5093430
N-(2,4-dimethylphenyl)-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826712
(7R)-7-(4-chlorophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 993218

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135648645) is N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CSc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nnnn32)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LXQQITGKUHMONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-12-5-10-17(13(2)11-12)23-20(28)18-14(3)22-21-24-25-26-27(21)19(18)15-6-8-16(29-4)9-7-15/h5-11,19H,1-4H3,(H,23,28)(H,22,24,26).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135648645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).