2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile

C22H29N5O2 — CID 129127760

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Cn2c(N3CCC[C@@H](N)C3)ncc(OCC(C)C)c2=O)c1
InChIInChI=1S/C22H29N5O2/c1-15(2)14-29-20-11-25-22(26-8-4-5-19(24)13-26)27(21(20)28)12-18-9-16(3)6-7-17(18)10-23/h6-7,9,11,15,19H,4-5,8,12-14,24H2,1-3H3/t19-/m1/s1
InChIKeyUKVWETGBYYAXGA-LJQANCHMSA-N
MW395.51 g/mol
LogP2.43
Rot. Bonds6

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile (PubChem CID 129127760) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile
PubChem CID129127760
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Cn2c(N3CCC[C@@H](N)C3)ncc(OCC(C)C)c2=O)c1
InChIInChI=1S/C22H29N5O2/c1-15(2)14-29-20-11-25-22(26-8-4-5-19(24)13-26)27(21(20)28)12-18-9-16(3)6-7-17(18)10-23/h6-7,9,11,15,19H,4-5,8,12-14,24H2,1-3H3/t19-/m1/s1
InChIKeyUKVWETGBYYAXGA-LJQANCHMSA-N
XLogP2.43
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile with MolForge

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Related Compounds

4-fluoro-2-[[5-(2-hydroxypropoxy)-6-oxo-2-piperidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 129127429
2-[[2-(3-aminopiperidin-1-yl)-6-oxo-5-pyrrolidin-1-ylpyrimidin-1-yl]methyl]benzonitrile
CID 23069612
2-[[2-(3-aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625702
2-[[2-(3-aminopiperidin-1-yl)-5-ethynyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 72953043
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
3-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-[(5-methyl-2-sulfanylphenyl)methyl]-1,2,4-triazin-5-one
CID 163600924
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 129127756
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
4-fluoro-2-[(6-oxo-5-phenylmethoxy-2-piperidin-1-ylpyrimidin-1-yl)methyl]benzonitrile
CID 129127722
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11392716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile (CID 129127760) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile is Cc1ccc(C#N)c(Cn2c(N3CCC[C@@H](N)C3)ncc(OCC(C)C)c2=O)c1.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile?
The InChIKey is UKVWETGBYYAXGA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15(2)14-29-20-11-25-22(26-8-4-5-19(24)13-26)27(21(20)28)12-18-9-16(3)6-7-17(18)10-23/h6-7,9,11,15,19H,4-5,8,12-14,24H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile has a molecular weight of 395.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(2-methylpropoxy)-6-oxopyrimidin-1-yl]methyl]-4-methylbenzonitrile is sourced from PubChem (CID 129127760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).