5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C18H16N4O3 — CID 135630189

IUPAC5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESC/C(=N\Nc1ccccc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N4O3/c1-12(20-21-13-8-4-2-5-9-13)15-16(23)19-18(25)22(17(15)24)14-10-6-3-7-11-14/h2-11,21,24H,1H3,(H,19,23,25)/b20-12+
InChIKeyMMHDGKAKWFHGMH-UDWIEESQSA-N
MW336.35 g/mol
LogP2.07
Rot. Bonds4

About 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 135630189) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID135630189
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESC/C(=N\Nc1ccccc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16N4O3/c1-12(20-21-13-8-4-2-5-9-13)15-16(23)19-18(25)22(17(15)24)14-10-6-3-7-11-14/h2-11,21,24H,1H3,(H,19,23,25)/b20-12+
InChIKeyMMHDGKAKWFHGMH-UDWIEESQSA-N
XLogP2.07
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 135630189) is 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is C/C(=N\Nc1ccccc1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is MMHDGKAKWFHGMH-UDWIEESQSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12(20-21-13-8-4-2-5-9-13)15-16(23)19-18(25)22(17(15)24)14-10-6-3-7-11-14/h2-11,21,24H,1H3,(H,19,23,25)/b20-12+.
What are the key properties of 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 336.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-anilino-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 135630189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).