4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile

C26H28FN5O3 — CID 118490066

About 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile

4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118490066) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
• PubChem CID: 118490066
• Molecular Formula: C26H28FN5O3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
• SMILES: CN(CC1CCNC1)c1nc(-c2ccc(C#N)cc2)c(-c2ccc(OCCO)c(F)c2)c(=O)n1C
• InChI: InChI=1S/C26H28FN5O3/c1-31(16-18-9-10-29-15-18)26-30-24(19-5-3-17(14-28)4-6-19)23(25(34)32(26)2)20-7-8-22(21(27)13-20)35-12-11-33/h3-8,13,18,29,33H,9-12,15-16H2,1-2H3
• InChIKey: BQEUBCQZZOAWMY-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 103.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile (CID 118490066) is 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile is CN(CC1CCNC1)c1nc(-c2ccc(C#N)cc2)c(-c2ccc(OCCO)c(F)c2)c(=O)n1C.

What is the InChIKey of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?

The InChIKey is BQEUBCQZZOAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-31(16-18-9-10-29-15-18)26-30-24(19-5-3-17(14-28)4-6-19)23(25(34)32(26)2)20-7-8-22(21(27)13-20)35-12-11-33/h3-8,13,18,29,33H,9-12,15-16H2,1-2H3.

What are the key properties of 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile?

4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 477.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118490066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).