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

C12H15N3O2 — CID 66330105

IUPAC2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCCc1cn(CC2(CC#N)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O2/c1-2-9-7-15(11(17)14-10(9)16)8-12(3-4-12)5-6-13/h7H,2-5,8H2,1H3,(H,14,16,17)
InChIKeyPVVIVWJXHLPYEE-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.79
Rot. Bonds4

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

2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 66330105) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID66330105
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
SMILESCCc1cn(CC2(CC#N)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C12H15N3O2/c1-2-9-7-15(11(17)14-10(9)16)8-12(3-4-12)5-6-13/h7H,2-5,8H2,1H3,(H,14,16,17)
InChIKeyPVVIVWJXHLPYEE-UHFFFAOYSA-N
XLogP0.79
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile (CID 66330105) is 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is CCc1cn(CC2(CC#N)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is PVVIVWJXHLPYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-9-7-15(11(17)14-10(9)16)8-12(3-4-12)5-6-13/h7H,2-5,8H2,1H3,(H,14,16,17).
What are the key properties of 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 66330105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).