6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione

C18H15ClN4O2 — CID 11783198

IUPAC6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione
SMILESCN(/N=C/c1cccc(Cl)c1)c1cc(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C18H15ClN4O2/c1-22(20-12-13-6-5-7-14(19)10-13)17-11-16(24)21-18(25)23(17)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,24,25)/b20-12+
InChIKeyHWHBFEOJZYJIRQ-UDWIEESQSA-N
MW354.80 g/mol
LogP2.65
Rot. Bonds4

About 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione

6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione (PubChem CID 11783198) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione
PubChem CID11783198
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione
SMILESCN(/N=C/c1cccc(Cl)c1)c1cc(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C18H15ClN4O2/c1-22(20-12-13-6-5-7-14(19)10-13)17-11-16(24)21-18(25)23(17)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,24,25)/b20-12+
InChIKeyHWHBFEOJZYJIRQ-UDWIEESQSA-N
XLogP2.65
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione (CID 11783198) is 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione is CN(/N=C/c1cccc(Cl)c1)c1cc(=O)[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione?
The InChIKey is HWHBFEOJZYJIRQ-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-22(20-12-13-6-5-7-14(19)10-13)17-11-16(24)21-18(25)23(17)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,24,25)/b20-12+.
What are the key properties of 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione?
6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione has a molecular weight of 354.80 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-(3-chlorophenyl)methylideneamino]-methylamino]-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 11783198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).