3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

C16H16F3N3O2 — CID 4163888

IUPAC3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESC=CCNc1cc(=O)n(C)c(=O)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-3-7-20-13-9-14(23)21(2)15(24)22(13)10-11-5-4-6-12(8-11)16(17,18)19/h3-6,8-9,20H,1,7,10H2,2H3
InChIKeyCQGGYXUGYMWNPW-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.21
Rot. Bonds5

About 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 4163888) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID4163888
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESC=CCNc1cc(=O)n(C)c(=O)n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-3-7-20-13-9-14(23)21(2)15(24)22(13)10-11-5-4-6-12(8-11)16(17,18)19/h3-6,8-9,20H,1,7,10H2,2H3
InChIKeyCQGGYXUGYMWNPW-UHFFFAOYSA-N
XLogP2.21
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 4163888) is 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is C=CCNc1cc(=O)n(C)c(=O)n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is CQGGYXUGYMWNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-3-7-20-13-9-14(23)21(2)15(24)22(13)10-11-5-4-6-12(8-11)16(17,18)19/h3-6,8-9,20H,1,7,10H2,2H3.
What are the key properties of 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 339.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(prop-2-enylamino)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4163888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).