3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile

C16H16N4O3 — CID 2437302

IUPAC3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile
SMILESCCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16N4O3/c1-2-19-15(22)13(12(21)8-9-17)14(18)20(16(19)23)10-11-6-4-3-5-7-11/h3-7H,2,8,10,18H2,1H3
InChIKeyTWLYIKKPVHFAFO-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.76
Rot. Bonds5

About 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile

3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile (PubChem CID 2437302) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile
PubChem CID2437302
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile
SMILESCCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C16H16N4O3/c1-2-19-15(22)13(12(21)8-9-17)14(18)20(16(19)23)10-11-6-4-3-5-7-11/h3-7H,2,8,10,18H2,1H3
InChIKeyTWLYIKKPVHFAFO-UHFFFAOYSA-N
XLogP0.76
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile (CID 2437302) is 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile is CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
The InChIKey is TWLYIKKPVHFAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-2-19-15(22)13(12(21)8-9-17)14(18)20(16(19)23)10-11-6-4-3-5-7-11/h3-7H,2,8,10,18H2,1H3.
What are the key properties of 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile?
3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile has a molecular weight of 312.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2437302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).