4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile

C17H20N4O2 — CID 10286421

IUPAC4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile
SMILESCCc1cc(Nc2cc(=O)n(CCCC#N)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H20N4O2/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h6-7,10-11,19H,3-5,9H2,1-2H3,(H,20,23)
InChIKeyXXHQGFXAJLKZCX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.45
Rot. Bonds6

About 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile

4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile (PubChem CID 10286421) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile
PubChem CID10286421
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile
SMILESCCc1cc(Nc2cc(=O)n(CCCC#N)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H20N4O2/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h6-7,10-11,19H,3-5,9H2,1-2H3,(H,20,23)
InChIKeyXXHQGFXAJLKZCX-UHFFFAOYSA-N
XLogP2.45
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile?
The IUPAC name of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile (CID 10286421) is 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile.
What is the SMILES notation for 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile?
The canonical SMILES for 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile is CCc1cc(Nc2cc(=O)n(CCCC#N)c(=O)[nH]2)ccc1C.
What is the InChIKey of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile?
The InChIKey is XXHQGFXAJLKZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h6-7,10-11,19H,3-5,9H2,1-2H3,(H,20,23).
What are the key properties of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile?
4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile has a molecular weight of 312.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanenitrile is sourced from PubChem (CID 10286421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).