(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C20H16Cl3N5O3 — CID 135937064

IUPAC(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(Cl)ccc1COC(=O)C1=C(C)Nc2nnnn2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H16Cl3N5O3/c1-10-16(19(29)31-9-11-6-7-12(21)8-15(11)30-2)18(28-20(24-10)25-26-27-28)17-13(22)4-3-5-14(17)23/h3-8,18H,9H2,1-2H3,(H,24,25,27)
InChIKeyQPGWNSKJTRKPNZ-UHFFFAOYSA-N
MW480.74 g/mol
LogP4.67
Rot. Bonds5

About (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135937064) has the molecular formula C20H16Cl3N5O3 and a molecular weight of 480.74 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135937064
Molecular FormulaC20H16Cl3N5O3
Molecular Weight480.74 g/mol
Exact Mass479.03
IUPAC Name(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(Cl)ccc1COC(=O)C1=C(C)Nc2nnnn2C1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H16Cl3N5O3/c1-10-16(19(29)31-9-11-6-7-12(21)8-15(11)30-2)18(28-20(24-10)25-26-27-28)17-13(22)4-3-5-14(17)23/h3-8,18H,9H2,1-2H3,(H,24,25,27)
InChIKeyQPGWNSKJTRKPNZ-UHFFFAOYSA-N
XLogP4.67
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.74
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925
methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135740607
2-methoxyethyl (7S)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776670
octyl (7S)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719855
octyl 7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936355
(7R)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912843
methyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2971991
2-methoxyethyl (7R)-7-(3-chloro-2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776769
7-(2,6-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660031
methyl (7R)-7-(2,3-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 696125
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
2-methoxyethyl (7R)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776632

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135937064) is (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(Cl)ccc1COC(=O)C1=C(C)Nc2nnnn2C1c1c(Cl)cccc1Cl.
What is the InChIKey of (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QPGWNSKJTRKPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O3/c1-10-16(19(29)31-9-11-6-7-12(21)8-15(11)30-2)18(28-20(24-10)25-26-27-28)17-13(22)4-3-5-14(17)23/h3-8,18H,9H2,1-2H3,(H,24,25,27).
What are the key properties of (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
(4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 480.74 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)methyl 7-(2,6-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135937064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).