7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C19H17F4N5O3 — CID 139338027

IUPAC7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESCOc1nc(N2CCNCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1
InChIInChI=1S/C19H17F4N5O3/c1-31-18-25-14-10(16(26-18)27-7-5-24-6-8-27)9-13(19(21,22)23)28(17(14)30)15-11(20)3-2-4-12(15)29/h2-4,9,24,29H,5-8H2,1H3
InChIKeyYQTQBYZFPREHAH-UHFFFAOYSA-N
MW439.37 g/mol
LogP2.06
Rot. Bonds3

About 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 139338027) has the molecular formula C19H17F4N5O3 and a molecular weight of 439.37 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID139338027
Molecular FormulaC19H17F4N5O3
Molecular Weight439.37 g/mol
Exact Mass439.13
IUPAC Name7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESCOc1nc(N2CCNCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1
InChIInChI=1S/C19H17F4N5O3/c1-31-18-25-14-10(16(26-18)27-7-5-24-6-8-27)9-13(19(21,22)23)28(17(14)30)15-11(20)3-2-4-12(15)29/h2-4,9,24,29H,5-8H2,1H3
InChIKeyYQTQBYZFPREHAH-UHFFFAOYSA-N
XLogP2.06
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 139338027) is 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is COc1nc(N2CCNCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1.
What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is YQTQBYZFPREHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O3/c1-31-18-25-14-10(16(26-18)27-7-5-24-6-8-27)9-13(19(21,22)23)28(17(14)30)15-11(20)3-2-4-12(15)29/h2-4,9,24,29H,5-8H2,1H3.
What are the key properties of 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 439.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 139338027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).