N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine

C25H30N4O2 — CID 4662120

IUPACN-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
SMILESCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30N4O2/c1-17-13-18(2)28-24(27-17)29-26-15-20-9-12-22(23(14-20)30-6)31-16-19-7-10-21(11-8-19)25(3,4)5/h7-15H,16H2,1-6H3,(H,27,28,29)
InChIKeyBPOCBFYFQZQEEN-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.42
Rot. Bonds7

About N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine

N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine (PubChem CID 4662120) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
PubChem CID4662120
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
SMILESCOc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30N4O2/c1-17-13-18(2)28-24(27-17)29-26-15-20-9-12-22(23(14-20)30-6)31-16-19-7-10-21(11-8-19)25(3,4)5/h7-15H,16H2,1-6H3,(H,27,28,29)
InChIKeyBPOCBFYFQZQEEN-UHFFFAOYSA-N
XLogP5.42
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.42
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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Related Compounds

N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxyaniline
CID 110508917
2-[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9013827
N-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514701
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265483
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265490
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 110505817
N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 9013570
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethylaniline
CID 110841045
2-[4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126020516
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9013763

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine (CID 4662120) is N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine is COc1cc(C=NNc2nc(C)cc(C)n2)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is BPOCBFYFQZQEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-13-18(2)28-24(27-17)29-26-15-20-9-12-22(23(14-20)30-6)31-16-19-7-10-21(11-8-19)25(3,4)5/h7-15H,16H2,1-6H3,(H,27,28,29).
What are the key properties of N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine?
N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 418.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 4662120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).