N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C21H18ClF2N7O — CID 134415348

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C21H18ClF2N7O/c1-32-18-9-13(3-6-17(18)29-11-19(22)25-12-29)26-20-27-21-30(7-2-8-31(21)28-20)14-4-5-15(23)16(24)10-14/h3-6,9-12H,2,7-8H2,1H3,(H,26,28)
InChIKeyFJWILFKVPUPLAE-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.69
Rot. Bonds5

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 134415348) has the molecular formula C21H18ClF2N7O and a molecular weight of 457.87 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID134415348
Molecular FormulaC21H18ClF2N7O
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C21H18ClF2N7O/c1-32-18-9-13(3-6-17(18)29-11-19(22)25-12-29)26-20-27-21-30(7-2-8-31(21)28-20)14-4-5-15(23)16(24)10-14/h3-6,9-12H,2,7-8H2,1H3,(H,26,28)
InChIKeyFJWILFKVPUPLAE-UHFFFAOYSA-N
XLogP4.69
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 134415348) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1cc(Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is FJWILFKVPUPLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N7O/c1-32-18-9-13(3-6-17(18)29-11-19(22)25-12-29)26-20-27-21-30(7-2-8-31(21)28-20)14-4-5-15(23)16(24)10-14/h3-6,9-12H,2,7-8H2,1H3,(H,26,28).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 457.87 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 134415348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).