5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile

C18H22N4O2 — CID 10172017

IUPAC5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile
SMILESCCc1cc(Nc2cc(=O)n(CCCCC#N)c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H22N4O2/c1-3-14-11-15(8-7-13(14)2)20-16-12-17(23)22(18(24)21-16)10-6-4-5-9-19/h7-8,11-12,20H,3-6,10H2,1-2H3,(H,21,24)
InChIKeyOTRDCVSGCOBTMV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.84
Rot. Bonds7

About 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile

5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile (PubChem CID 10172017) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile.

Molecular Properties

Compound Name5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile
PubChem CID10172017
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile
SMILESCCc1cc(Nc2cc(=O)n(CCCCC#N)c(=O)[nH]2)ccc1C
InChIInChI=1S/C18H22N4O2/c1-3-14-11-15(8-7-13(14)2)20-16-12-17(23)22(18(24)21-16)10-6-4-5-9-19/h7-8,11-12,20H,3-6,10H2,1-2H3,(H,21,24)
InChIKeyOTRDCVSGCOBTMV-UHFFFAOYSA-N
XLogP2.84
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.84
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 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile?
The IUPAC name of 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile (CID 10172017) is 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile.
What is the SMILES notation for 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile?
The canonical SMILES for 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile is CCc1cc(Nc2cc(=O)n(CCCCC#N)c(=O)[nH]2)ccc1C.
What is the InChIKey of 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile?
The InChIKey is OTRDCVSGCOBTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-14-11-15(8-7-13(14)2)20-16-12-17(23)22(18(24)21-16)10-6-4-5-9-19/h7-8,11-12,20H,3-6,10H2,1-2H3,(H,21,24).
What are the key properties of 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile?
5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile has a molecular weight of 326.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentanenitrile is sourced from PubChem (CID 10172017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).