cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C26H28ClN5O4 — CID 135792039

IUPACcyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H28ClN5O4/c1-16-23(25(33)36-19-9-4-3-5-10-19)24(32-26(28-16)29-30-31-32)17-12-13-21(22(14-17)34-2)35-15-18-8-6-7-11-20(18)27/h6-8,11-14,19,24H,3-5,9-10,15H2,1-2H3,(H,28,29,31)
InChIKeySXRKTACHLHNKGS-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.08
Rot. Bonds7

About cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792039) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135792039
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Namecyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H28ClN5O4/c1-16-23(25(33)36-19-9-4-3-5-10-19)24(32-26(28-16)29-30-31-32)17-12-13-21(22(14-17)34-2)35-15-18-8-6-7-11-20(18)27/h6-8,11-14,19,24H,3-5,9-10,15H2,1-2H3,(H,28,29,31)
InChIKeySXRKTACHLHNKGS-UHFFFAOYSA-N
XLogP5.08
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2971991
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792040
cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792045
cyclohexyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791254
cyclohexyl 7-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792067
ethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826391
(7R)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912843
cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792195
cyclohexyl 7-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792157
cyclohexyl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135791854
cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792039) is cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1Cl.
What is the InChIKey of cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SXRKTACHLHNKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-16-23(25(33)36-19-9-4-3-5-10-19)24(32-26(28-16)29-30-31-32)17-12-13-21(22(14-17)34-2)35-15-18-8-6-7-11-20(18)27/h6-8,11-14,19,24H,3-5,9-10,15H2,1-2H3,(H,28,29,31).
What are the key properties of cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 509.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).