[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate

C17H13ClFN3O4 — CID 69095934

IUPAC[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate
SMILESCOc1cnc(OC(C)=O)c2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C17H13ClFN3O4/c1-9(23)26-16-15-14(13(25-2)6-20-16)17(24)22(8-21-15)7-10-3-4-12(19)11(18)5-10/h3-6,8H,7H2,1-2H3
InChIKeyCNEOHQWRAFHUMD-UHFFFAOYSA-N
MW377.76 g/mol
LogP2.57
Rot. Bonds4

About [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate

[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate (PubChem CID 69095934) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate.

Molecular Properties

Compound Name[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate
PubChem CID69095934
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Name[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate
SMILESCOc1cnc(OC(C)=O)c2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12
InChIInChI=1S/C17H13ClFN3O4/c1-9(23)26-16-15-14(13(25-2)6-20-16)17(24)22(8-21-15)7-10-3-4-12(19)11(18)5-10/h3-6,8H,7H2,1-2H3
InChIKeyCNEOHQWRAFHUMD-UHFFFAOYSA-N
XLogP2.57
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate?
The IUPAC name of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate (CID 69095934) is [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate.
What is the SMILES notation for [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate?
The canonical SMILES for [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate is COc1cnc(OC(C)=O)c2ncn(Cc3ccc(F)c(Cl)c3)c(=O)c12.
What is the InChIKey of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate?
The InChIKey is CNEOHQWRAFHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c1-9(23)26-16-15-14(13(25-2)6-20-16)17(24)22(8-21-15)7-10-3-4-12(19)11(18)5-10/h3-6,8H,7H2,1-2H3.
What are the key properties of [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate?
[3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate has a molecular weight of 377.76 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-4-oxopyrido[3,4-d]pyrimidin-8-yl] acetate is sourced from PubChem (CID 69095934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).