N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide

C13H18N4O2 — CID 43289145

IUPACN-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
SMILESCc1cc(C)n(CCC(=O)N(C)CCC#N)c(=O)n1
InChIInChI=1S/C13H18N4O2/c1-10-9-11(2)17(13(19)15-10)8-5-12(18)16(3)7-4-6-14/h9H,4-5,7-8H2,1-3H3
InChIKeyABQBYMDQZFJNDM-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.62
Rot. Bonds5

About N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide

N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide (PubChem CID 43289145) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
PubChem CID43289145
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
SMILESCc1cc(C)n(CCC(=O)N(C)CCC#N)c(=O)n1
InChIInChI=1S/C13H18N4O2/c1-10-9-11(2)17(13(19)15-10)8-5-12(18)16(3)7-4-6-14/h9H,4-5,7-8H2,1-3H3
InChIKeyABQBYMDQZFJNDM-UHFFFAOYSA-N
XLogP0.62
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide (CID 43289145) is N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide is Cc1cc(C)n(CCC(=O)N(C)CCC#N)c(=O)n1.
What is the InChIKey of N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
The InChIKey is ABQBYMDQZFJNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-10-9-11(2)17(13(19)15-10)8-5-12(18)16(3)7-4-6-14/h9H,4-5,7-8H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide?
N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide has a molecular weight of 262.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 43289145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).