6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione

C13H12Cl2N4O2 — CID 3825968

IUPAC6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCN(N=Cc1ccc(Cl)c(Cl)c1)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C13H12Cl2N4O2/c1-18-12(20)6-11(17-13(18)21)19(2)16-7-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H,17,21)
InChIKeyMAGLLWKIDNWESD-UHFFFAOYSA-N
MW327.17 g/mol
LogP1.85
Rot. Bonds3

About 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione

6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 3825968) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID3825968
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCN(N=Cc1ccc(Cl)c(Cl)c1)c1cc(=O)n(C)c(=O)[nH]1
InChIInChI=1S/C13H12Cl2N4O2/c1-18-12(20)6-11(17-13(18)21)19(2)16-7-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H,17,21)
InChIKeyMAGLLWKIDNWESD-UHFFFAOYSA-N
XLogP1.85
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 51.85
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-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione (CID 3825968) is 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione is CN(N=Cc1ccc(Cl)c(Cl)c1)c1cc(=O)n(C)c(=O)[nH]1.
What is the InChIKey of 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is MAGLLWKIDNWESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-18-12(20)6-11(17-13(18)21)19(2)16-7-8-3-4-9(14)10(15)5-8/h3-7H,1-2H3,(H,17,21).
What are the key properties of 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione?
6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 327.17 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3,4-dichlorophenyl)methylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 3825968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).