4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C25H24F2N4O2 — CID 118489761

IUPAC4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-31-24(14-5-8-18(29)9-6-14)30-23(16-3-4-17(13-28)19(26)12-16)22(25(31)32)15-7-10-21(33-2)20(27)11-15/h3-4,7,10-12,14,18H,5-6,8-9,29H2,1-2H3
InChIKeyASTPAXHUMPUYJR-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.26
Rot. Bonds4

About 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489761) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118489761
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-31-24(14-5-8-18(29)9-6-14)30-23(16-3-4-17(13-28)19(26)12-16)22(25(31)32)15-7-10-21(33-2)20(27)11-15/h3-4,7,10-12,14,18H,5-6,8-9,29H2,1-2H3
InChIKeyASTPAXHUMPUYJR-UHFFFAOYSA-N
XLogP4.26
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489761) is 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3CCC(N)CC3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is ASTPAXHUMPUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-31-24(14-5-8-18(29)9-6-14)30-23(16-3-4-17(13-28)19(26)12-16)22(25(31)32)15-7-10-21(33-2)20(27)11-15/h3-4,7,10-12,14,18H,5-6,8-9,29H2,1-2H3.
What are the key properties of 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 450.49 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).