3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid

C19H16FN5O3 — CID 175063613

IUPAC3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
SMILESCOC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C19H16FN5O3/c1-28-18-14-10-23-17(16-21-4-2-5-22-16)24-15(14)3-6-25(18)13-8-11(19(26)27)7-12(20)9-13/h2,4-5,7-10,18H,3,6H2,1H3,(H,26,27)
InChIKeyQZBNKQKFCDAPDI-UHFFFAOYSA-N
MW381.37 g/mol
LogP2.48
Rot. Bonds4

About 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid

3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid (PubChem CID 175063613) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
PubChem CID175063613
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
SMILESCOC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C19H16FN5O3/c1-28-18-14-10-23-17(16-21-4-2-5-22-16)24-15(14)3-6-25(18)13-8-11(19(26)27)7-12(20)9-13/h2,4-5,7-10,18H,3,6H2,1H3,(H,26,27)
InChIKeyQZBNKQKFCDAPDI-UHFFFAOYSA-N
XLogP2.48
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid (CID 175063613) is 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid is COC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is QZBNKQKFCDAPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3/c1-28-18-14-10-23-17(16-21-4-2-5-22-16)24-15(14)3-6-25(18)13-8-11(19(26)27)7-12(20)9-13/h2,4-5,7-10,18H,3,6H2,1H3,(H,26,27).
What are the key properties of 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 381.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(5-methoxy-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 175063613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).