5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione

C16H14ClF3N4O3 — CID 3716984

IUPAC5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C16H14ClF3N4O3/c1-4-5-23-14(26)11(9(2)25)8-24(15(23)27)22(3)13-12(17)6-10(7-21-13)16(18,19)20/h4,6-8H,1,5H2,2-3H3
InChIKeyZTAVCRDOPPVMSJ-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.37
Rot. Bonds5

About 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione

5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione (PubChem CID 3716984) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione
PubChem CID3716984
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C16H14ClF3N4O3/c1-4-5-23-14(26)11(9(2)25)8-24(15(23)27)22(3)13-12(17)6-10(7-21-13)16(18,19)20/h4,6-8H,1,5H2,2-3H3
InChIKeyZTAVCRDOPPVMSJ-UHFFFAOYSA-N
XLogP2.37
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 1473895
ethyl N-[1-[[5-chloro-3-(trifluoromethyl)pyridin-2-yl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
CID 2822550
5-acetyl-1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4(1H,3H)-pyrimidinedione
CID 4309245
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-5-[(dimethylamino)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767259
(4E)-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(dimethylaminomethylidene)-5-ethoxypyrazol-3-one
CID 6505673
N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methylprop-2-enehydrazide
CID 3727405
1-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2767258
ethyl N-({1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl}carbonyl)carbamate
CID 3744627
1-(2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 5093809
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-oxobutanamide
CID 1483733
ethyl N-[(1-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]carbamate
CID 2822547

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione (CID 3716984) is 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(=O)c(C(C)=O)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is ZTAVCRDOPPVMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c1-4-5-23-14(26)11(9(2)25)8-24(15(23)27)22(3)13-12(17)6-10(7-21-13)16(18,19)20/h4,6-8H,1,5H2,2-3H3.
What are the key properties of 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione?
5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 402.76 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 3716984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).