6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C19H16ClF3N4 — CID 24912291

IUPAC6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cccc2cc(CN3CCc4nc(C(F)(F)F)ncc4C3)c(Cl)nc12
InChIInChI=1S/C19H16ClF3N4/c1-11-3-2-4-12-7-13(17(20)26-16(11)12)9-27-6-5-15-14(10-27)8-24-18(25-15)19(21,22)23/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyMTICOEYWWMWEDJ-UHFFFAOYSA-N
MW392.81 g/mol
LogP4.56
Rot. Bonds2

About 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24912291) has the molecular formula C19H16ClF3N4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24912291
Molecular FormulaC19H16ClF3N4
Molecular Weight392.81 g/mol
Exact Mass392.10
IUPAC Name6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1cccc2cc(CN3CCc4nc(C(F)(F)F)ncc4C3)c(Cl)nc12
InChIInChI=1S/C19H16ClF3N4/c1-11-3-2-4-12-7-13(17(20)26-16(11)12)9-27-6-5-15-14(10-27)8-24-18(25-15)19(21,22)23/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyMTICOEYWWMWEDJ-UHFFFAOYSA-N
XLogP4.56
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912304
6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912306
6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912305
6-[(2-fluoro-3-pyridinyl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913089
6-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908745
6-[[6-(2,3-dimethylphenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914433
6-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916344
6-(quinolin-2-ylmethyl)-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909603
6-[[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913215
1-[3-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]indol-1-yl]ethanone
CID 24909267
6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911863
6-[(5-ethylthiophen-2-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910044

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24912291) is 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cccc2cc(CN3CCc4nc(C(F)(F)F)ncc4C3)c(Cl)nc12.
What is the InChIKey of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is MTICOEYWWMWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4/c1-11-3-2-4-12-7-13(17(20)26-16(11)12)9-27-6-5-15-14(10-27)8-24-18(25-15)19(21,22)23/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 392.81 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24912291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).