N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine

C20H20N4O2 — CID 3089427

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine
SMILESCOc1ccc(C=NNc2cc(C)nc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C20H20N4O2/c1-14-11-19(23-20(22-14)16-7-5-4-6-8-16)24-21-13-15-9-10-17(25-2)18(12-15)26-3/h4-13H,1-3H3,(H,22,23,24)
InChIKeyYEMZJNXOAOBQBT-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.92
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine

N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine (PubChem CID 3089427) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine
PubChem CID3089427
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine
SMILESCOc1ccc(C=NNc2cc(C)nc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C20H20N4O2/c1-14-11-19(23-20(22-14)16-7-5-4-6-8-16)24-21-13-15-9-10-17(25-2)18(12-15)26-3/h4-13H,1-3H3,(H,22,23,24)
InChIKeyYEMZJNXOAOBQBT-UHFFFAOYSA-N
XLogP3.92
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine (CID 3089427) is N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine is COc1ccc(C=NNc2cc(C)nc(-c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine?
The InChIKey is YEMZJNXOAOBQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14-11-19(23-20(22-14)16-7-5-4-6-8-16)24-21-13-15-9-10-17(25-2)18(12-15)26-3/h4-13H,1-3H3,(H,22,23,24).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine?
N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine has a molecular weight of 348.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 3089427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).