4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H17FN4O3 — CID 18133068

IUPAC4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1F
InChIInChI=1S/C16H17FN4O3/c1-19(9-10-5-6-13(24-4)12(17)7-10)14-11(8-18)15(22)21(3)16(23)20(14)2/h5-7H,9H2,1-4H3
InChIKeyBOGNAPFDODGHRF-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.74
Rot. Bonds4

About 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 18133068) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID18133068
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1F
InChIInChI=1S/C16H17FN4O3/c1-19(9-10-5-6-13(24-4)12(17)7-10)14-11(8-18)15(22)21(3)16(23)20(14)2/h5-7H,9H2,1-4H3
InChIKeyBOGNAPFDODGHRF-UHFFFAOYSA-N
XLogP0.74
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 18133068) is 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is COc1ccc(CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is BOGNAPFDODGHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-19(9-10-5-6-13(24-4)12(17)7-10)14-11(8-18)15(22)21(3)16(23)20(14)2/h5-7H,9H2,1-4H3.
What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 332.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 18133068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).