2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine

C18H16ClF3N6 — CID 170707534

IUPAC2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2CCNc3cnc(Cl)nc32)cc1
InChIInChI=1S/C18H16ClF3N6/c1-27-10-14(18(20,21)22)25-15(27)12-4-2-11(3-5-12)9-28-7-6-23-13-8-24-17(19)26-16(13)28/h2-5,8,10,23H,6-7,9H2,1H3
InChIKeyBJOFMFBOESGHJS-UHFFFAOYSA-N
MW408.82 g/mol
LogP3.98
Rot. Bonds3

About 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine

2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine (PubChem CID 170707534) has the molecular formula C18H16ClF3N6 and a molecular weight of 408.82 g/mol. Its IUPAC name is 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine.

Molecular Properties

Compound Name2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
PubChem CID170707534
Molecular FormulaC18H16ClF3N6
Molecular Weight408.82 g/mol
Exact Mass408.11
IUPAC Name2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CN2CCNc3cnc(Cl)nc32)cc1
InChIInChI=1S/C18H16ClF3N6/c1-27-10-14(18(20,21)22)25-15(27)12-4-2-11(3-5-12)9-28-7-6-23-13-8-24-17(19)26-16(13)28/h2-5,8,10,23H,6-7,9H2,1H3
InChIKeyBJOFMFBOESGHJS-UHFFFAOYSA-N
XLogP3.98
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine?
The IUPAC name of 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine (CID 170707534) is 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine.
What is the SMILES notation for 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine?
The canonical SMILES for 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine is Cn1cc(C(F)(F)F)nc1-c1ccc(CN2CCNc3cnc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine?
The InChIKey is BJOFMFBOESGHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6/c1-27-10-14(18(20,21)22)25-15(27)12-4-2-11(3-5-12)9-28-7-6-23-13-8-24-17(19)26-16(13)28/h2-5,8,10,23H,6-7,9H2,1H3.
What are the key properties of 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine?
2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine has a molecular weight of 408.82 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine is sourced from PubChem (CID 170707534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).