3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide

C17H19N5O3 — CID 133383951

IUPAC3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide
SMILESCn1c(N(CCC(N)=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N5O3/c1-20-15(13(10-18)16(24)21(2)17(20)25)22(9-8-14(19)23)11-12-6-4-3-5-7-12/h3-7H,8-9,11H2,1-2H3,(H2,19,23)
InChIKeyXOXGSKQQVRSDRQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP-0.16
Rot. Bonds6

About 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide

3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide (PubChem CID 133383951) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide.

Molecular Properties

Compound Name3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide
PubChem CID133383951
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide
SMILESCn1c(N(CCC(N)=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H19N5O3/c1-20-15(13(10-18)16(24)21(2)17(20)25)22(9-8-14(19)23)11-12-6-4-3-5-7-12/h3-7H,8-9,11H2,1-2H3,(H2,19,23)
InChIKeyXOXGSKQQVRSDRQ-UHFFFAOYSA-N
XLogP-0.16
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide?
The IUPAC name of 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide (CID 133383951) is 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide.
What is the SMILES notation for 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide?
The canonical SMILES for 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide is Cn1c(N(CCC(N)=O)Cc2ccccc2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide?
The InChIKey is XOXGSKQQVRSDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-20-15(13(10-18)16(24)21(2)17(20)25)22(9-8-14(19)23)11-12-6-4-3-5-7-12/h3-7H,8-9,11H2,1-2H3,(H2,19,23).
What are the key properties of 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide?
3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide has a molecular weight of 341.37 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]propanamide is sourced from PubChem (CID 133383951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).