4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

C24H25N5O2 — CID 118483199

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C24H25N5O2/c1-28-23(30)21(17-7-9-20(31-2)10-8-17)22(18-5-3-16(15-25)4-6-18)27-24(28)29-13-11-19(26)12-14-29/h3-10,19H,11-14,26H2,1-2H3
InChIKeyUHPMAJMYBCEHQQ-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.92
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118483199) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118483199
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIInChI=1S/C24H25N5O2/c1-28-23(30)21(17-7-9-20(31-2)10-8-17)22(18-5-3-16(15-25)4-6-18)27-24(28)29-13-11-19(26)12-14-29/h3-10,19H,11-14,26H2,1-2H3
InChIKeyUHPMAJMYBCEHQQ-UHFFFAOYSA-N
XLogP2.92
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (CID 118483199) is 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is UHPMAJMYBCEHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-28-23(30)21(17-7-9-20(31-2)10-8-17)22(18-5-3-16(15-25)4-6-18)27-24(28)29-13-11-19(26)12-14-29/h3-10,19H,11-14,26H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 415.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).