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

C29H31F2N3O2 — CID 123276951

IUPAC4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCC1CCCC(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)c(F)c3)c(=O)n2C)CCC1
InChIInChI=1S/C29H31F2N3O2/c1-4-18-7-5-9-19(10-6-8-18)28-33-27(21-11-12-22(17-32)23(30)16-21)26(29(35)34(28)2)20-13-14-25(36-3)24(31)15-20/h11-16,18-19H,4-10H2,1-3H3
InChIKeyXFTFNHHOFSGEQE-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.74
Rot. Bonds5

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

4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 123276951) has the molecular formula C29H31F2N3O2 and a molecular weight of 491.58 g/mol. Its IUPAC name is 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID123276951
Molecular FormulaC29H31F2N3O2
Molecular Weight491.58 g/mol
Exact Mass491.24
IUPAC Name4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCC1CCCC(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)c(F)c3)c(=O)n2C)CCC1
InChIInChI=1S/C29H31F2N3O2/c1-4-18-7-5-9-19(10-6-8-18)28-33-27(21-11-12-22(17-32)23(30)16-21)26(29(35)34(28)2)20-13-14-25(36-3)24(31)15-20/h11-16,18-19H,4-10H2,1-3H3
InChIKeyXFTFNHHOFSGEQE-UHFFFAOYSA-N
XLogP6.74
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 170120638
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 159575173
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidine-4-carbonitrile
CID 118489787

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 123276951) is 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CCC1CCCC(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)c(F)c3)c(=O)n2C)CCC1.
What is the InChIKey of 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is XFTFNHHOFSGEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O2/c1-4-18-7-5-9-19(10-6-8-18)28-33-27(21-11-12-22(17-32)23(30)16-21)26(29(35)34(28)2)20-13-14-25(36-3)24(31)15-20/h11-16,18-19H,4-10H2,1-3H3.
What are the key properties of 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 491.58 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 123276951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).