4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine

C23H20IN5 — CID 19148896

IUPAC4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(I)cc2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20IN5/c24-18-11-13-19(14-12-18)28-22-20(25)23(27-15-26-22)29-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,21H,25H2,(H2,26,27,28,29)
InChIKeyDGNLUYVNZMKRNW-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.61
Rot. Bonds6

About 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine

4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19148896) has the molecular formula C23H20IN5 and a molecular weight of 493.35 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine
PubChem CID19148896
Molecular FormulaC23H20IN5
Molecular Weight493.35 g/mol
Exact Mass493.08
IUPAC Name4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc(I)cc2)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20IN5/c24-18-11-13-19(14-12-18)28-22-20(25)23(27-15-26-22)29-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,21H,25H2,(H2,26,27,28,29)
InChIKeyDGNLUYVNZMKRNW-UHFFFAOYSA-N
XLogP5.61
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-N-benzhydryl-6-N-(3,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22541010
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150
4-N-benzhydryl-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545630
4-N-benzhydryl-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19150226
4-iodo-N-phenylaniline
CID 11471947
4-N-(5-chloro-2-pyridinyl)-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine
CID 19147083
4-N-benzhydryl-6-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19150075
6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148985
4-N-(3,4-dichlorophenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546939
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
6-N-(4-iodophenyl)-4-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22545196
4-N-(4-phenoxyphenyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,5,6-triamine
CID 19134746

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine (CID 19148896) is 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc(I)cc2)ncnc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is DGNLUYVNZMKRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN5/c24-18-11-13-19(14-12-18)28-22-20(25)23(27-15-26-22)29-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,21H,25H2,(H2,26,27,28,29).
What are the key properties of 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine?
4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 493.35 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19148896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).