6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine

C18H20N6O — CID 5338791

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)nc(C)n2)cc1
InChIInChI=1S/C18H20N6O/c1-12-9-13(2)24(23-12)18-10-17(20-14(3)21-18)22-19-11-15-5-7-16(25-4)8-6-15/h5-11H,1-4H3,(H,20,21,22)/b19-11+
InChIKeyYFNWBTOYLGPBAS-YBFXNURJSA-N
MW336.40 g/mol
LogP3.04
Rot. Bonds5

About 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine (PubChem CID 5338791) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine
PubChem CID5338791
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)nc(C)n2)cc1
InChIInChI=1S/C18H20N6O/c1-12-9-13(2)24(23-12)18-10-17(20-14(3)21-18)22-19-11-15-5-7-16(25-4)8-6-15/h5-11H,1-4H3,(H,20,21,22)/b19-11+
InChIKeyYFNWBTOYLGPBAS-YBFXNURJSA-N
XLogP3.04
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]pyrimidin-4-amine
CID 3106990
6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,2,4,5-tetrazin-3-amine
CID 170855926
N-[3-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-4-yl]-1-(4-methoxyphenyl)methanimine
CID 4072667
4,6-bis(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidine
CID 102051125
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-4-methoxybenzenesulfonamide
CID 122310436
2-(3,5-dimethylpyrazol-1-yl)-7-methoxy-4-methylquinoline
CID 3683269
N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
CID 2841999
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
3-N,5-N-bis[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-3,5-diamine
CID 53357332
N-[4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]benzenesulfonamide
CID 3700231
4-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidine
CID 762223
4-N-(4-chlorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methylpyrimidine-2,4-diamine
CID 143789926

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine (CID 5338791) is 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine is COc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)nc(C)n2)cc1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine?
The InChIKey is YFNWBTOYLGPBAS-YBFXNURJSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-9-13(2)24(23-12)18-10-17(20-14(3)21-18)22-19-11-15-5-7-16(25-4)8-6-15/h5-11H,1-4H3,(H,20,21,22)/b19-11+.
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine has a molecular weight of 336.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 5338791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).