2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane

C42H66F3N5O3 — CID 172585473

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane
SMILESC/C=C(\C)C(C)(F)F.CC.CC.CCC(C)=C(C)c1ncc(COc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1F.CCCC(C)CC
InChIInChI=1S/C25H28FN5O3.C7H16.C6H10F2.2C2H6/c1-6-14(2)15(3)21-18(26)9-16(10-27-21)12-34-24-19(32-4)11-28-23(31-24)20-22(17-7-8-17)29-13-30-25(20)33-5;1-4-6-7(3)5-2;1-4-5(2)6(3,7)8;2*1-2/h9-11,13,17H,6-8,12H2,1-5H3;7H,4-6H2,1-3H3;4H,1-3H3;2*1-2H3/b;;5-4+;;
InChIKeyMHJIVKWEKACEMA-JKZXWRGISA-N
MW746.02 g/mol
LogP12.64
Rot. Bonds13

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane (PubChem CID 172585473) has the molecular formula C42H66F3N5O3 and a molecular weight of 746.02 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane
PubChem CID172585473
Molecular FormulaC42H66F3N5O3
Molecular Weight746.02 g/mol
Exact Mass745.51
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane
SMILESC/C=C(\C)C(C)(F)F.CC.CC.CCC(C)=C(C)c1ncc(COc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1F.CCCC(C)CC
InChIInChI=1S/C25H28FN5O3.C7H16.C6H10F2.2C2H6/c1-6-14(2)15(3)21-18(26)9-16(10-27-21)12-34-24-19(32-4)11-28-23(31-24)20-22(17-7-8-17)29-13-30-25(20)33-5;1-4-6-7(3)5-2;1-4-5(2)6(3,7)8;2*1-2/h9-11,13,17H,6-8,12H2,1-5H3;7H,4-6H2,1-3H3;4H,1-3H3;2*1-2H3/b;;5-4+;;
InChIKeyMHJIVKWEKACEMA-JKZXWRGISA-N
XLogP12.64
TPSA92.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.02
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane with MolForge

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Related Compounds

4-{[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy}-2-methyl-5-(1-methyl-1H-pyrazol-4-yl)pyrimidine
CID 71061106
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-(6-methyl-3-pyridinyl)pyrimidine
CID 71085908
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohex-3-en-1-ol
CID 71086089
4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-5-[(E)-2-pyridin-3-ylethenyl]pyrimidine
CID 71488707
4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-prop-2-enylpyridin-2-one
CID 76073012
4-[4-[[(1S,2S)-2-(5-methoxypyridin-2-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 76073013
1-(2-methoxyethyl)-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
CID 76073045
2-[4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-2-oxo-1-pyridinyl]acetonitrile
CID 76073083
1-ethyl-4-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
CID 76073159
3-ethyl-5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
CID 76073161
1-ethyl-5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-3-methylpyridin-2-one
CID 76073279
5-[4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1,3-dimethylpyridin-2-one
CID 76073280

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane (CID 172585473) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane is C/C=C(\C)C(C)(F)F.CC.CC.CCC(C)=C(C)c1ncc(COc2nc(-c3c(OC)ncnc3C3CC3)ncc2OC)cc1F.CCCC(C)CC.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane?
The InChIKey is MHJIVKWEKACEMA-JKZXWRGISA-N. The full InChI is InChI=1S/C25H28FN5O3.C7H16.C6H10F2.2C2H6/c1-6-14(2)15(3)21-18(26)9-16(10-27-21)12-34-24-19(32-4)11-28-23(31-24)20-22(17-7-8-17)29-13-30-25(20)33-5;1-4-6-7(3)5-2;1-4-5(2)6(3,7)8;2*1-2/h9-11,13,17H,6-8,12H2,1-5H3;7H,4-6H2,1-3H3;4H,1-3H3;2*1-2H3/b;;5-4+;;.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane has a molecular weight of 746.02 g/mol, XLogP of 12.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[5-fluoro-6-(3-methylpent-2-en-2-yl)-3-pyridinyl]methoxy]-5-methoxypyrimidine;(E)-4,4-difluoro-3-methylpent-2-ene;ethane;3-methylhexane is sourced from PubChem (CID 172585473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).