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

C17H14F2N4O4 — CID 9334589

IUPAC(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESCn1c(N)c(C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H14F2N4O4/c1-22-14(21)12(15(25)23(2)17(22)26)13(24)10(8-20)7-9-3-5-11(6-4-9)27-16(18)19/h3-7,16H,21H2,1-2H3/b10-7+
InChIKeyKVHWWODGKVKPHD-JXMROGBWSA-N
MW376.32 g/mol
LogP1.06
Rot. Bonds5

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

(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 9334589) has the molecular formula C17H14F2N4O4 and a molecular weight of 376.32 g/mol. Its IUPAC name is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID9334589
Molecular FormulaC17H14F2N4O4
Molecular Weight376.32 g/mol
Exact Mass376.10
IUPAC Name(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESCn1c(N)c(C(=O)/C(C#N)=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H14F2N4O4/c1-22-14(21)12(15(25)23(2)17(22)26)13(24)10(8-20)7-9-3-5-11(6-4-9)27-16(18)19/h3-7,16H,21H2,1-2H3/b10-7+
InChIKeyKVHWWODGKVKPHD-JXMROGBWSA-N
XLogP1.06
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile (CID 9334589) is (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile is Cn1c(N)c(C(=O)/C(C#N)=C/c2ccc(OC(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-(difluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is KVHWWODGKVKPHD-JXMROGBWSA-N. The full InChI is InChI=1S/C17H14F2N4O4/c1-22-14(21)12(15(25)23(2)17(22)26)13(24)10(8-20)7-9-3-5-11(6-4-9)27-16(18)19/h3-7,16H,21H2,1-2H3/b10-7+.
What are the key properties of (E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile?
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 376.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(difluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 9334589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).