(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide

C15H15N3O3 — CID 5276666

IUPAC(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCc1cn(Cc2ccc(/C=C/C(N)=O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O3/c1-10-8-18(15(21)17-14(10)20)9-12-4-2-11(3-5-12)6-7-13(16)19/h2-8H,9H2,1H3,(H2,16,19)(H,17,20,21)/b7-6+
InChIKeyFMDMDAHYFGGJDW-VOTSOKGWSA-N
MW285.30 g/mol
LogP0.39
Rot. Bonds4

About (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 5276666) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID5276666
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESCc1cn(Cc2ccc(/C=C/C(N)=O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C15H15N3O3/c1-10-8-18(15(21)17-14(10)20)9-12-4-2-11(3-5-12)6-7-13(16)19/h2-8H,9H2,1H3,(H2,16,19)(H,17,20,21)/b7-6+
InChIKeyFMDMDAHYFGGJDW-VOTSOKGWSA-N
XLogP0.39
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide (CID 5276666) is (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide is Cc1cn(Cc2ccc(/C=C/C(N)=O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is FMDMDAHYFGGJDW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-8-18(15(21)17-14(10)20)9-12-4-2-11(3-5-12)6-7-13(16)19/h2-8H,9H2,1H3,(H2,16,19)(H,17,20,21)/b7-6+.
What are the key properties of (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide?
(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 285.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 5276666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).