8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione

C32H22Cl2F6N6O6 — CID 159088505

IUPAC8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCCOc1nc2c(Cl)nccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.O=c1[nH]c2c(Cl)nccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O3.C15H9ClF3N3O3/c1-2-26-16-23-13-12(7-8-22-14(13)18)15(25)24(16)10-3-5-11(6-4-10)27-9-17(19,20)21;16-12-11-10(5-6-20-12)13(23)22(14(24)21-11)8-1-3-9(4-2-8)25-7-15(17,18)19/h3-8H,2,9H2,1H3;1-6H,7H2,(H,21,24)
InChIKeyKBTJOLLLBVRWEO-UHFFFAOYSA-N
MW771.46 g/mol
LogP6.44
Rot. Bonds8

About 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione

8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 159088505) has the molecular formula C32H22Cl2F6N6O6 and a molecular weight of 771.46 g/mol. Its IUPAC name is 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID159088505
Molecular FormulaC32H22Cl2F6N6O6
Molecular Weight771.46 g/mol
Exact Mass770.09
IUPAC Name8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
SMILESCCOc1nc2c(Cl)nccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.O=c1[nH]c2c(Cl)nccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O3.C15H9ClF3N3O3/c1-2-26-16-23-13-12(7-8-22-14(13)18)15(25)24(16)10-3-5-11(6-4-10)27-9-17(19,20)21;16-12-11-10(5-6-20-12)13(23)22(14(24)21-11)8-1-3-9(4-2-8)25-7-15(17,18)19/h3-8H,2,9H2,1H3;1-6H,7H2,(H,21,24)
InChIKeyKBTJOLLLBVRWEO-UHFFFAOYSA-N
XLogP6.44
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.46
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoro-3-methoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 86685360
2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 59416201
2-ethylsulfinyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 59416369
6-chloro-7-(4-ethoxyphenyl)-2-methyl-9H-purin-8-one
CID 132588196
4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155824
5,6-dichloro-3-(4-ethoxyphenyl)-1H-benzimidazol-2-one
CID 69244397
1-methyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 171984821
5-(iodomethyl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-benzimidazol-2-one
CID 89343084
2,6-bis(4-ethoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731134
3-(4-methoxyphenyl)-8-methyl-1H-quinazoline-2,4-dione
CID 117261977
6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
CID 88562823
2-ethoxy-3-phenylquinazolin-4-one
CID 71404213

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione (CID 159088505) is 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione is CCOc1nc2c(Cl)nccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.O=c1[nH]c2c(Cl)nccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is KBTJOLLLBVRWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O3.C15H9ClF3N3O3/c1-2-26-16-23-13-12(7-8-22-14(13)18)15(25)24(16)10-3-5-11(6-4-10)27-9-17(19,20)21;16-12-11-10(5-6-20-12)13(23)22(14(24)21-11)8-1-3-9(4-2-8)25-7-15(17,18)19/h3-8H,2,9H2,1H3;1-6H,7H2,(H,21,24).
What are the key properties of 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione?
8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 771.46 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-ethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrido[3,4-d]pyrimidin-4-one;8-chloro-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159088505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).