methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate

C27H26FN3O5 — CID 144982472

IUPACmethyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate
SMILESCNc1ccc2cc(-c3c(F)c(-n4ccc(=O)[nH]c4=O)cc(C(C)(C)C(=O)OC)c3OC)ccc2c1
InChIInChI=1S/C27H26FN3O5/c1-27(2,25(33)36-5)19-14-20(31-11-10-21(32)30-26(31)34)23(28)22(24(19)35-4)17-7-6-16-13-18(29-3)9-8-15(16)12-17/h6-14,29H,1-5H3,(H,30,32,34)
InChIKeyXGWYDJVFXKIFRO-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.99
Rot. Bonds6

About methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate

methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate (PubChem CID 144982472) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate
PubChem CID144982472
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Namemethyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate
SMILESCNc1ccc2cc(-c3c(F)c(-n4ccc(=O)[nH]c4=O)cc(C(C)(C)C(=O)OC)c3OC)ccc2c1
InChIInChI=1S/C27H26FN3O5/c1-27(2,25(33)36-5)19-14-20(31-11-10-21(32)30-26(31)34)23(28)22(24(19)35-4)17-7-6-16-13-18(29-3)9-8-15(16)12-17/h6-14,29H,1-5H3,(H,30,32,34)
InChIKeyXGWYDJVFXKIFRO-UHFFFAOYSA-N
XLogP3.99
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Dasabuvir
CID 56640146
Dasabuvir metabolite M1
CID 25234043
Dasabuvir metabolite M5
CID 25234279
N-[6-[5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 68439532
Sodium (6-(3-tert-butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl)naphthalen-2-yl)(methylsulfonyl)amide
CID 86291590
(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal
CID 88900872
1-[3-(6-Aminonaphthalen-2-yl)-4-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 89803646
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 90335041
Methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate
CID 118609260
methyl 2-[(E)-2-[5-tert-butyl-3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzoate
CID 118609280
N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-6-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 118609293
N-[6-[3-(2,4-dioxopyrimidin-1-yl)-2-fluoro-6-methoxy-5-(trifluoromethyl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 118609328

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate (CID 144982472) is methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate is CNc1ccc2cc(-c3c(F)c(-n4ccc(=O)[nH]c4=O)cc(C(C)(C)C(=O)OC)c3OC)ccc2c1.
What is the InChIKey of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate?
The InChIKey is XGWYDJVFXKIFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-27(2,25(33)36-5)19-14-20(31-11-10-21(32)30-26(31)34)23(28)22(24(19)35-4)17-7-6-16-13-18(29-3)9-8-15(16)12-17/h6-14,29H,1-5H3,(H,30,32,34).
What are the key properties of methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate?
methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate has a molecular weight of 491.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 144982472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).