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

C17H20N4O3 — CID 1405560

IUPAC5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-5-10-21-16(23)14(15(22)19-17(21)24)11(2)18-12-6-8-13(9-7-12)20(3)4/h5-9,23H,1,10H2,2-4H3,(H,19,22,24)/b18-11+
InChIKeyDFHGIYSWMLLZGP-WOJGMQOQSA-N
MW328.37 g/mol
LogP1.63
Rot. Bonds5

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

5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 1405560) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID1405560
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(/C(C)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-5-10-21-16(23)14(15(22)19-17(21)24)11(2)18-12-6-8-13(9-7-12)20(3)4/h5-9,23H,1,10H2,2-4H3,(H,19,22,24)/b18-11+
InChIKeyDFHGIYSWMLLZGP-WOJGMQOQSA-N
XLogP1.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.63
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-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 1405560) is 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(/C(C)=N/c2ccc(N(C)C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is DFHGIYSWMLLZGP-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-5-10-21-16(23)14(15(22)19-17(21)24)11(2)18-12-6-8-13(9-7-12)20(3)4/h5-9,23H,1,10H2,2-4H3,(H,19,22,24)/b18-11+.
What are the key properties of 5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 328.37 g/mol, XLogP of 1.63, 5 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-methylcarbonimidoyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 1405560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).