2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

C13H15N3O3 — CID 80649130

IUPAC2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCC(=O)c1cn(CC2(CC#N)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C13H15N3O3/c1-9(17)10-7-16(12(19)15(2)11(10)18)8-13(3-4-13)5-6-14/h7H,3-5,8H2,1-2H3
InChIKeyNGIHVFGYTTUVES-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.44
Rot. Bonds4

About 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 80649130) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID80649130
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCC(=O)c1cn(CC2(CC#N)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C13H15N3O3/c1-9(17)10-7-16(12(19)15(2)11(10)18)8-13(3-4-13)5-6-14/h7H,3-5,8H2,1-2H3
InChIKeyNGIHVFGYTTUVES-UHFFFAOYSA-N
XLogP0.44
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (CID 80649130) is 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is CC(=O)c1cn(CC2(CC#N)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is NGIHVFGYTTUVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(17)10-7-16(12(19)15(2)11(10)18)8-13(3-4-13)5-6-14/h7H,3-5,8H2,1-2H3.
What are the key properties of 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 261.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 80649130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).