2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one

C19H16ClF3N6O — CID 165401012

IUPAC2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC1C(=O)Nc2cnc(Cl)nc2N1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C19H16ClF3N6O/c1-10-17(30)25-13-7-24-18(20)27-16(13)29(10)8-11-3-5-12(6-4-11)15-26-14(9-28(15)2)19(21,22)23/h3-7,9-10H,8H2,1-2H3,(H,25,30)
InChIKeyKNTAFDBNHWJYGF-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.90
Rot. Bonds3

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

2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 165401012) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID165401012
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
SMILESCC1C(=O)Nc2cnc(Cl)nc2N1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C19H16ClF3N6O/c1-10-17(30)25-13-7-24-18(20)27-16(13)29(10)8-11-3-5-12(6-4-11)15-26-14(9-28(15)2)19(21,22)23/h3-7,9-10H,8H2,1-2H3,(H,25,30)
InChIKeyKNTAFDBNHWJYGF-UHFFFAOYSA-N
XLogP3.90
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one (CID 165401012) is 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one is CC1C(=O)Nc2cnc(Cl)nc2N1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is KNTAFDBNHWJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c1-10-17(30)25-13-7-24-18(20)27-16(13)29(10)8-11-3-5-12(6-4-11)15-26-14(9-28(15)2)19(21,22)23/h3-7,9-10H,8H2,1-2H3,(H,25,30).
What are the key properties of 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one?
2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 436.83 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 165401012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).