(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

C15H12BrFN6 — CID 135950841

IUPAC(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1[C@@H]1C[C@@H](c2cccnc2)Nc2nnnn21
InChIInChI=1S/C15H12BrFN6/c16-10-3-4-12(17)11(6-10)14-7-13(9-2-1-5-18-8-9)19-15-20-21-22-23(14)15/h1-6,8,13-14H,7H2,(H,19,20,22)/t13-,14-/m0/s1
InChIKeyONBMILGZTMCPPK-KBPBESRZSA-N
MW375.21 g/mol
LogP3.12
Rot. Bonds2

About (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (PubChem CID 135950841) has the molecular formula C15H12BrFN6 and a molecular weight of 375.21 g/mol. Its IUPAC name is (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
PubChem CID135950841
Molecular FormulaC15H12BrFN6
Molecular Weight375.21 g/mol
Exact Mass374.03
IUPAC Name(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
SMILESFc1ccc(Br)cc1[C@@H]1C[C@@H](c2cccnc2)Nc2nnnn21
InChIInChI=1S/C15H12BrFN6/c16-10-3-4-12(17)11(6-10)14-7-13(9-2-1-5-18-8-9)19-15-20-21-22-23(14)15/h1-6,8,13-14H,7H2,(H,19,20,22)/t13-,14-/m0/s1
InChIKeyONBMILGZTMCPPK-KBPBESRZSA-N
XLogP3.12
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(5-bromo-2-fluorophenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732807
(5R,7R)-7-(2-methoxyphenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136790801
(5S,7R)-5-(3-bromophenyl)-7-(3-chloro-2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137144285
(5S,7R)-5-(3-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 1278684
7-(3-bromo-2-chloro-6-fluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137036802
5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3447781
(5R,7S)-5-(3-bromo-5-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 137036816
(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667515
7-(4-bromophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 4099627
7-(2,4-dichlorophenyl)-5-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3341711
(5S,7R)-7-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667507
5-(3-bromophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 3244568

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine (CID 135950841) is (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is Fc1ccc(Br)cc1[C@@H]1C[C@@H](c2cccnc2)Nc2nnnn21.
What is the InChIKey of (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is ONBMILGZTMCPPK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H12BrFN6/c16-10-3-4-12(17)11(6-10)14-7-13(9-2-1-5-18-8-9)19-15-20-21-22-23(14)15/h1-6,8,13-14H,7H2,(H,19,20,22)/t13-,14-/m0/s1.
What are the key properties of (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine?
(5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 375.21 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(5-bromo-2-fluorophenyl)-5-pyridin-3-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135950841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).