2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

C19H23N5O2 — CID 11772582

IUPAC2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESCCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C19H23N5O2/c1-2-23-18(25)10-17(22-9-5-8-16(21)13-22)24(19(23)26)12-15-7-4-3-6-14(15)11-20/h3-4,6-7,10,16H,2,5,8-9,12-13,21H2,1H3/t16-/m1/s1
InChIKeyNOKFOTRWCQJAKB-MRXNPFEDSA-N
MW353.43 g/mol
LogP0.88
Rot. Bonds4

About 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile

2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11772582) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11772582
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
SMILESCCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChIInChI=1S/C19H23N5O2/c1-2-23-18(25)10-17(22-9-5-8-16(21)13-22)24(19(23)26)12-15-7-4-3-6-14(15)11-20/h3-4,6-7,10,16H,2,5,8-9,12-13,21H2,1H3/t16-/m1/s1
InChIKeyNOKFOTRWCQJAKB-MRXNPFEDSA-N
XLogP0.88
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile (CID 11772582) is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is CCn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.
What is the InChIKey of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is NOKFOTRWCQJAKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-2-23-18(25)10-17(22-9-5-8-16(21)13-22)24(19(23)26)12-15-7-4-3-6-14(15)11-20/h3-4,6-7,10,16H,2,5,8-9,12-13,21H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile?
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11772582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).