5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C18H22N4O3 — CID 4529300

IUPAC5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-5-11-22-17(24)15(16(23)20-18(22)25)14(6-2)19-12-7-9-13(10-8-12)21(3)4/h5,7-10,24H,1,6,11H2,2-4H3,(H,20,23,25)/b19-14+
InChIKeyCWUZUMIUABOJLO-XMHGGMMESA-N
MW342.40 g/mol
LogP2.03
Rot. Bonds6

About 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 4529300) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID4529300
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(CC)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H22N4O3/c1-5-11-22-17(24)15(16(23)20-18(22)25)14(6-2)19-12-7-9-13(10-8-12)21(3)4/h5,7-10,24H,1,6,11H2,2-4H3,(H,20,23,25)/b19-14+
InChIKeyCWUZUMIUABOJLO-XMHGGMMESA-N
XLogP2.03
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 4529300) is 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(CC)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is CWUZUMIUABOJLO-XMHGGMMESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-11-22-17(24)15(16(23)20-18(22)25)14(6-2)19-12-7-9-13(10-8-12)21(3)4/h5,7-10,24H,1,6,11H2,2-4H3,(H,20,23,25)/b19-14+.
What are the key properties of 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 342.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[4-(dimethylamino)phenyl]-C-ethylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 4529300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).