3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C19H12ClF3N4O2 — CID 38666709

IUPAC3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cc3ccccc3nc2Cl)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C19H12ClF3N4O2/c1-26-16-12(6-7-14(25-16)19(21,22)23)17(28)27(18(26)29)9-11-8-10-4-2-3-5-13(10)24-15(11)20/h2-8H,9H2,1H3
InChIKeyCPHJNWXTNFUCID-UHFFFAOYSA-N
MW420.78 g/mol
LogP3.36
Rot. Bonds2

About 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 38666709) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID38666709
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(Cc2cc3ccccc3nc2Cl)c(=O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C19H12ClF3N4O2/c1-26-16-12(6-7-14(25-16)19(21,22)23)17(28)27(18(26)29)9-11-8-10-4-2-3-5-13(10)24-15(11)20/h2-8H,9H2,1H3
InChIKeyCPHJNWXTNFUCID-UHFFFAOYSA-N
XLogP3.36
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,6-dichloro-2-pyridinyl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 75454825
3-[2-[benzyl(methyl)amino]ethyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 166228226
1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 33365682
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 33365062
1-methyl-3-(1,3-thiazol-4-ylmethyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 71933639
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 38666560
2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 33365540
N-(2-chloro-4-fluorophenyl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 38665433
propan-2-yl 2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetate
CID 33364929
1-methyl-3-[2-(4-methylphenoxy)ethyl]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 38666059
N-(2,1,3-benzothiadiazol-4-yl)-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 38666355
N-cyclohexyl-N-ethyl-2-[1-methyl-2,4-dioxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-3-yl]acetamide
CID 38665679

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 38666709) is 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2cc3ccccc3nc2Cl)c(=O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CPHJNWXTNFUCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c1-26-16-12(6-7-14(25-16)19(21,22)23)17(28)27(18(26)29)9-11-8-10-4-2-3-5-13(10)24-15(11)20/h2-8H,9H2,1H3.
What are the key properties of 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?
3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 420.78 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroquinolin-3-yl)methyl]-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 38666709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).