benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C26H23N5O3 — CID 135935636

IUPACbenzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1
InChIInChI=1S/C26H23N5O3/c1-18-23(25(32)34-17-20-10-6-3-7-11-20)24(31-26(27-18)28-29-30-31)21-12-14-22(15-13-21)33-16-19-8-4-2-5-9-19/h2-15,24H,16-17H2,1H3,(H,27,28,30)/t24-/m1/s1
InChIKeyLGKHFSWBNAORNI-XMMPIXPASA-N
MW453.50 g/mol
LogP4.28
Rot. Bonds7

About benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135935636) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135935636
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namebenzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1
InChIInChI=1S/C26H23N5O3/c1-18-23(25(32)34-17-20-10-6-3-7-11-20)24(31-26(27-18)28-29-30-31)21-12-14-22(15-13-21)33-16-19-8-4-2-5-9-19/h2-15,24H,16-17H2,1H3,(H,27,28,30)/t24-/m1/s1
InChIKeyLGKHFSWBNAORNI-XMMPIXPASA-N
XLogP4.28
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propyl 5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4535741
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
benzyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674580
propyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826957
benzyl 5-methyl-7-[4-(trifluoromethylsulfanyl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135959947
ethyl 7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826757
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
benzyl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825657
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826895
benzyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826689
ethyl (7S)-7-(4-benzoyloxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136864559

Frequently Asked Questions

What is the IUPAC name of benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135935636) is benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1.
What is the InChIKey of benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LGKHFSWBNAORNI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N5O3/c1-18-23(25(32)34-17-20-10-6-3-7-11-20)24(31-26(27-18)28-29-30-31)21-12-14-22(15-13-21)33-16-19-8-4-2-5-9-19/h2-15,24H,16-17H2,1H3,(H,27,28,30)/t24-/m1/s1.
What are the key properties of benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135935636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).