N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide

C12H16N4O2 — CID 61225135

IUPACN-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide
SMILESCc1cc(=O)n(CCC(=O)N(C)CCC#N)cn1
InChIInChI=1S/C12H16N4O2/c1-10-8-12(18)16(9-14-10)7-4-11(17)15(2)6-3-5-13/h8-9H,3-4,6-7H2,1-2H3
InChIKeyQTBNVJRQXYXQOE-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.31
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide

N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide (PubChem CID 61225135) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide
PubChem CID61225135
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide
SMILESCc1cc(=O)n(CCC(=O)N(C)CCC#N)cn1
InChIInChI=1S/C12H16N4O2/c1-10-8-12(18)16(9-14-10)7-4-11(17)15(2)6-3-5-13/h8-9H,3-4,6-7H2,1-2H3
InChIKeyQTBNVJRQXYXQOE-UHFFFAOYSA-N
XLogP0.31
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide (CID 61225135) is N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide is Cc1cc(=O)n(CCC(=O)N(C)CCC#N)cn1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide?
The InChIKey is QTBNVJRQXYXQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-10-8-12(18)16(9-14-10)7-4-11(17)15(2)6-3-5-13/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide?
N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide has a molecular weight of 248.29 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-(4-methyl-6-oxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 61225135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).