(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

C17H13F3N4O3 — CID 9334504

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCn1c(N)c(C(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H13F3N4O3/c1-23-14(22)12(15(26)24(2)16(23)27)13(25)10(8-21)7-9-3-5-11(6-4-9)17(18,19)20/h3-7H,22H2,1-2H3/b10-7+
InChIKeyPASHRVBKDRBOES-JXMROGBWSA-N
MW378.31 g/mol
LogP1.47
Rot. Bonds3

About (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 9334504) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID9334504
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCn1c(N)c(C(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H13F3N4O3/c1-23-14(22)12(15(26)24(2)16(23)27)13(25)10(8-21)7-9-3-5-11(6-4-9)17(18,19)20/h3-7H,22H2,1-2H3/b10-7+
InChIKeyPASHRVBKDRBOES-JXMROGBWSA-N
XLogP1.47
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 9334556
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 9334772
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9334578
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 9334776
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 9334735
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enenitrile
CID 9334817
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
6-amino-1,3-dimethyl-5-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetyl]pyrimidine-2,4-dione
CID 27243240
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 9334852
6-amino-1,3-dimethyl-5-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrimidine-2,4-dione
CID 26687187
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 9334504) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is Cn1c(N)c(C(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O.
What is the InChIKey of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is PASHRVBKDRBOES-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-23-14(22)12(15(26)24(2)16(23)27)13(25)10(8-21)7-9-3-5-11(6-4-9)17(18,19)20/h3-7H,22H2,1-2H3/b10-7+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 378.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 9334504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).