1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C15H14FN3O3 — CID 18140241

IUPAC1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2ccc(OC)c(F)c2)c1=O
InChIInChI=1S/C15H14FN3O3/c1-3-18-9-11(7-17)14(20)19(15(18)21)8-10-4-5-13(22-2)12(16)6-10/h4-6,9H,3,8H2,1-2H3
InChIKeyMQAVYQKHWMFCTP-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.10
Rot. Bonds4

About 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 18140241) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID18140241
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2ccc(OC)c(F)c2)c1=O
InChIInChI=1S/C15H14FN3O3/c1-3-18-9-11(7-17)14(20)19(15(18)21)8-10-4-5-13(22-2)12(16)6-10/h4-6,9H,3,8H2,1-2H3
InChIKeyMQAVYQKHWMFCTP-UHFFFAOYSA-N
XLogP1.10
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 18140241) is 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2ccc(OC)c(F)c2)c1=O.
What is the InChIKey of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is MQAVYQKHWMFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-3-18-9-11(7-17)14(20)19(15(18)21)8-10-4-5-13(22-2)12(16)6-10/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 303.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 18140241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).