6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H12BrClF3N3O3 — CID 135944242

IUPAC6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C18H12BrClF3N3O3/c19-8-1-2-13-9(5-8)14(20)11(16(28)29-13)7-26-4-3-12-10(6-26)15(27)25-17(24-12)18(21,22)23/h1-2,5H,3-4,6-7H2,(H,24,25,27)
InChIKeyOXZWNCBMSYMECR-UHFFFAOYSA-N
MW490.66 g/mol
LogP3.87
Rot. Bonds2

About 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944242) has the molecular formula C18H12BrClF3N3O3 and a molecular weight of 490.66 g/mol. Its IUPAC name is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944242
Molecular FormulaC18H12BrClF3N3O3
Molecular Weight490.66 g/mol
Exact Mass488.97
IUPAC Name6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2
InChIInChI=1S/C18H12BrClF3N3O3/c19-8-1-2-13-9(5-8)14(20)11(16(28)29-13)7-26-4-3-12-10(6-26)15(27)25-17(24-12)18(21,22)23/h1-2,5H,3-4,6-7H2,(H,24,25,27)
InChIKeyOXZWNCBMSYMECR-UHFFFAOYSA-N
XLogP3.87
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.66
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944242) is 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1c(Cl)c3cc(Br)ccc3oc1=O)CC2.
What is the InChIKey of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OXZWNCBMSYMECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3N3O3/c19-8-1-2-13-9(5-8)14(20)11(16(28)29-13)7-26-4-3-12-10(6-26)15(27)25-17(24-12)18(21,22)23/h1-2,5H,3-4,6-7H2,(H,24,25,27).
What are the key properties of 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 490.66 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-4-chloro-2-oxochromen-3-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).