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

C22H29N5O4 — CID 135792045

IUPACcyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)ccc1OC(C)C
InChIInChI=1S/C22H29N5O4/c1-13(2)30-17-11-10-15(12-18(17)29-4)20-19(14(3)23-22-24-25-26-27(20)22)21(28)31-16-8-6-5-7-9-16/h10-13,16,20H,5-9H2,1-4H3,(H,23,24,26)
InChIKeyYPBUFXGRURIZSA-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.63
Rot. Bonds6

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

cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792045) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135792045
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Namecyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)ccc1OC(C)C
InChIInChI=1S/C22H29N5O4/c1-13(2)30-17-11-10-15(12-18(17)29-4)20-19(14(3)23-22-24-25-26-27(20)22)21(28)31-16-8-6-5-7-9-16/h10-13,16,20H,5-9H2,1-4H3,(H,23,24,26)
InChIKeyYPBUFXGRURIZSA-UHFFFAOYSA-N
XLogP3.63
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

cyclohexyl 7-(4-methoxy-3-nitrophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792195
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792040
propan-2-yl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080460
cyclohexyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792039
cyclohexyl (7R)-5-methyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136878247
cyclohexyl (7R)-5-methyl-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136853867
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
cyclohexyl (7S)-7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413097
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084
cyclohexyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5212004
cyclohexyl (7S)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1413071
cyclohexyl (7S)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136821189

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792045) is cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nnnn32)ccc1OC(C)C.
What is the InChIKey of cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YPBUFXGRURIZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-13(2)30-17-11-10-15(12-18(17)29-4)20-19(14(3)23-22-24-25-26-27(20)22)21(28)31-16-8-6-5-7-9-16/h10-13,16,20H,5-9H2,1-4H3,(H,23,24,26).
What are the key properties of cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 7-(3-methoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).