ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H14BrF2N5O3 — CID 136672344

IUPACethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H14BrF2N5O3/c1-3-25-13(24)11-7(2)19-15-20-21-22-23(15)12(11)9-6-8(16)4-5-10(9)26-14(17)18/h4-6,12,14H,3H2,1-2H3,(H,19,20,22)/t12-/m0/s1
InChIKeyNIHNMBYKQMMPLV-LBPRGKRZSA-N
MW430.21 g/mol
LogP2.89
Rot. Bonds5

About ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136672344) has the molecular formula C15H14BrF2N5O3 and a molecular weight of 430.21 g/mol. Its IUPAC name is ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136672344
Molecular FormulaC15H14BrF2N5O3
Molecular Weight430.21 g/mol
Exact Mass429.02
IUPAC Nameethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H14BrF2N5O3/c1-3-25-13(24)11-7(2)19-15-20-21-22-23(15)12(11)9-6-8(16)4-5-10(9)26-14(17)18/h4-6,12,14H,3H2,1-2H3,(H,19,20,22)/t12-/m0/s1
InChIKeyNIHNMBYKQMMPLV-LBPRGKRZSA-N
XLogP2.89
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1178894
propyl (7R)-7-(5-bromo-2-propoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135880198
propyl 7-(5-bromo-2-butoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827215
methyl 7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2976997
tert-butyl (7S)-7-(5-bromo-2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136823245
benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674586
5-O-ethyl 3-O-methyl (4R)-4-[5-bromo-2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 32629663
ethyl (7S)-7-[5-chloro-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842847
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
benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827304
7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662614
7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135827255

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136672344) is ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(Br)ccc1OC(F)F.
What is the InChIKey of ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NIHNMBYKQMMPLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14BrF2N5O3/c1-3-25-13(24)11-7(2)19-15-20-21-22-23(15)12(11)9-6-8(16)4-5-10(9)26-14(17)18/h4-6,12,14H,3H2,1-2H3,(H,19,20,22)/t12-/m0/s1.
What are the key properties of ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 430.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136672344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).