3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C24H18F6N4O5 — CID 162612364

IUPAC3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2ncc(Oc3cccc(OC(F)(F)F)c3)c(Cc3ccc(C(F)(F)F)nc3)c2c(=O)n1CCCO
InChIInChI=1S/C24H18F6N4O5/c25-23(26,27)18-6-5-13(11-31-18)9-16-17(38-14-3-1-4-15(10-14)39-24(28,29)30)12-32-20-19(16)21(36)34(7-2-8-35)22(37)33-20/h1,3-6,10-12,35H,2,7-9H2,(H,32,33,37)
InChIKeyPXHXGJRGPSKOSM-UHFFFAOYSA-N
MW556.42 g/mol
LogP4.16
Rot. Bonds8

About 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione

3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 162612364) has the molecular formula C24H18F6N4O5 and a molecular weight of 556.42 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID162612364
Molecular FormulaC24H18F6N4O5
Molecular Weight556.42 g/mol
Exact Mass556.12
IUPAC Name3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2ncc(Oc3cccc(OC(F)(F)F)c3)c(Cc3ccc(C(F)(F)F)nc3)c2c(=O)n1CCCO
InChIInChI=1S/C24H18F6N4O5/c25-23(26,27)18-6-5-13(11-31-18)9-16-17(38-14-3-1-4-15(10-14)39-24(28,29)30)12-32-20-19(16)21(36)34(7-2-8-35)22(37)33-20/h1,3-6,10-12,35H,2,7-9H2,(H,32,33,37)
InChIKeyPXHXGJRGPSKOSM-UHFFFAOYSA-N
XLogP4.16
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 162612364) is 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is O=c1[nH]c2ncc(Oc3cccc(OC(F)(F)F)c3)c(Cc3ccc(C(F)(F)F)nc3)c2c(=O)n1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PXHXGJRGPSKOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O5/c25-23(26,27)18-6-5-13(11-31-18)9-16-17(38-14-3-1-4-15(10-14)39-24(28,29)30)12-32-20-19(16)21(36)34(7-2-8-35)22(37)33-20/h1,3-6,10-12,35H,2,7-9H2,(H,32,33,37).
What are the key properties of 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 556.42 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-6-[3-(trifluoromethoxy)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162612364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).