2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine

C20H20IN5 — CID 3827063

IUPAC2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine
SMILESCC(=NNc1cc(C)nc(NCc2ccccc2)n1)c1ccc(I)cc1
InChIInChI=1S/C20H20IN5/c1-14-12-19(26-25-15(2)17-8-10-18(21)11-9-17)24-20(23-14)22-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,22,23,24,26)
InChIKeySJQYAOLOVGVSFL-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.84
Rot. Bonds6

About 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine

2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine (PubChem CID 3827063) has the molecular formula C20H20IN5 and a molecular weight of 457.32 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine
PubChem CID3827063
Molecular FormulaC20H20IN5
Molecular Weight457.32 g/mol
Exact Mass457.08
IUPAC Name2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine
SMILESCC(=NNc1cc(C)nc(NCc2ccccc2)n1)c1ccc(I)cc1
InChIInChI=1S/C20H20IN5/c1-14-12-19(26-25-15(2)17-8-10-18(21)11-9-17)24-20(23-14)22-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,22,23,24,26)
InChIKeySJQYAOLOVGVSFL-UHFFFAOYSA-N
XLogP4.84
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-phenylpyrimidin-4-amine
CID 5332898
6-N-benzyl-2-N-[1-(4-bromophenyl)ethylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 4166719
N-benzyl-4-methyl-6-phenylpyrimidin-2-amine
CID 13126867
2-N-benzyl-6-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915625
4-N-benzyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 5276763
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
N-[3-[[2-(benzylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112915733
4-[(E)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
CID 135775097
2-N-benzyl-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112915689
4-N-benzyl-6-methyl-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112915511
4-N-benzyl-2-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112915465
N-[(E)-1-(4-ethylphenyl)ethylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338885

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine (CID 3827063) is 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine is CC(=NNc1cc(C)nc(NCc2ccccc2)n1)c1ccc(I)cc1.
What is the InChIKey of 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine?
The InChIKey is SJQYAOLOVGVSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN5/c1-14-12-19(26-25-15(2)17-8-10-18(21)11-9-17)24-20(23-14)22-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine has a molecular weight of 457.32 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[1-(4-iodophenyl)ethylideneamino]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 3827063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).