(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C21H22N6O3 — CID 1178884

IUPAC(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C21H22N6O3/c1-4-30-15-9-7-8-14(12-15)19-18(13(2)22-21-24-25-26-27(19)21)20(28)23-16-10-5-6-11-17(16)29-3/h5-12,19H,4H2,1-3H3,(H,23,28)(H,22,24,26)/t19-/m0/s1
InChIKeyOPHDCHDDKUAZBC-IBGZPJMESA-N
MW406.45 g/mol
LogP3.01
Rot. Bonds6

About (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1178884) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1178884
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)c1
InChIInChI=1S/C21H22N6O3/c1-4-30-15-9-7-8-14(12-15)19-18(13(2)22-21-24-25-26-27(19)21)20(28)23-16-10-5-6-11-17(16)29-3/h5-12,19H,4H2,1-3H3,(H,23,28)(H,22,24,26)/t19-/m0/s1
InChIKeyOPHDCHDDKUAZBC-IBGZPJMESA-N
XLogP3.01
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
7-(3-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792948
(7R)-7-(3-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842859
N-(2-ethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660072
7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826556
(7S)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181419
(7R)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744472
(7R)-7-(3-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845438
7-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660031
N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662169
(7R)-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135680008

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 1178884) is (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)c1.
What is the InChIKey of (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OPHDCHDDKUAZBC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N6O3/c1-4-30-15-9-7-8-14(12-15)19-18(13(2)22-21-24-25-26-27(19)21)20(28)23-16-10-5-6-11-17(16)29-3/h5-12,19H,4H2,1-3H3,(H,23,28)(H,22,24,26)/t19-/m0/s1.
What are the key properties of (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1178884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).