1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile

C17H19N3O4 — CID 39020632

IUPAC1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCCOc2ccc(OC)cc2)c1=O
InChIInChI=1S/C17H19N3O4/c1-3-19-12-13(11-18)16(21)20(17(19)22)9-4-10-24-15-7-5-14(23-2)6-8-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyMRWRCDLMPBHGAW-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.38
Rot. Bonds7

About 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 39020632) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID39020632
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCCOc2ccc(OC)cc2)c1=O
InChIInChI=1S/C17H19N3O4/c1-3-19-12-13(11-18)16(21)20(17(19)22)9-4-10-24-15-7-5-14(23-2)6-8-15/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyMRWRCDLMPBHGAW-UHFFFAOYSA-N
XLogP1.38
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 82099479
1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
1-ethyl-3-[2-(2-nitrophenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 60517415
1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 75448514
1-ethyl-2,4-dioxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrimidine-5-carbonitrile
CID 99825417
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
1-ethyl-3-[(2-methoxy-5-nitrophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 24619101
1-[2-(4-methoxyphenoxy)ethyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 82124655
1-butyl-2-oxo-6-(4-propoxyphenyl)pyridine-3-carbonitrile
CID 82517769
1-[2-(4-bromophenoxy)ethyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072852
1-[3-(4-methoxyphenoxy)propyl]-5-nitropyridin-2-one
CID 38896173
N-(5-chloro-2-methoxyphenyl)-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)acetamide
CID 33399213

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 39020632) is 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CCCOc2ccc(OC)cc2)c1=O.
What is the InChIKey of 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is MRWRCDLMPBHGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-19-12-13(11-18)16(21)20(17(19)22)9-4-10-24-15-7-5-14(23-2)6-8-15/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 329.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 39020632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).