N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine

C12H11ClN4 — CID 21237326

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine
SMILESCc1cc(N/N=C/c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C12H11ClN4/c1-9-6-12(15-8-14-9)17-16-7-10-2-4-11(13)5-3-10/h2-8H,1H3,(H,14,15,17)/b16-7+
InChIKeyOSIATDFEJSZZTB-FRKPEAEDSA-N
MW246.70 g/mol
LogP2.88
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine

N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine (PubChem CID 21237326) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine
PubChem CID21237326
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine
SMILESCc1cc(N/N=C/c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C12H11ClN4/c1-9-6-12(15-8-14-9)17-16-7-10-2-4-11(13)5-3-10/h2-8H,1H3,(H,14,15,17)/b16-7+
InChIKeyOSIATDFEJSZZTB-FRKPEAEDSA-N
XLogP2.88
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine (CID 21237326) is N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine is Cc1cc(N/N=C/c2ccc(Cl)cc2)ncn1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine?
The InChIKey is OSIATDFEJSZZTB-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-9-6-12(15-8-14-9)17-16-7-10-2-4-11(13)5-3-10/h2-8H,1H3,(H,14,15,17)/b16-7+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine?
N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine has a molecular weight of 246.70 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 21237326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).