6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine

C16H20IN5 — CID 19137872

IUPAC6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(I)cc2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H20IN5/c17-12-5-7-13(8-6-12)21-15-14(18)16(20-11-19-15)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,18H2,(H,19,20,21)
InChIKeySGUJXRUWGCJRKQ-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.79
Rot. Bonds3

About 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine

6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine (PubChem CID 19137872) has the molecular formula C16H20IN5 and a molecular weight of 409.28 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
PubChem CID19137872
Molecular FormulaC16H20IN5
Molecular Weight409.28 g/mol
Exact Mass409.08
IUPAC Name6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(I)cc2)ncnc1N1CCCCCC1
InChIInChI=1S/C16H20IN5/c17-12-5-7-13(8-6-12)21-15-14(18)16(20-11-19-15)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,18H2,(H,19,20,21)
InChIKeySGUJXRUWGCJRKQ-UHFFFAOYSA-N
XLogP3.79
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(azepan-1-yl)-4-N-(4-bromophenyl)pyrimidine-4,5-diamine
CID 19137871
4-N-(4-bromophenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 19137506
6-piperidin-1-yl-4-N-pyridin-4-ylpyrimidine-4,5-diamine
CID 22543393
6-(azepan-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19137874
4-N-(4-ethylphenyl)-6-piperidin-1-ylpyrimidine-4,5-diamine
CID 22544263
6-(azepan-1-yl)-4-N-(4-propan-2-ylphenyl)pyrimidine-4,5-diamine
CID 22547783
methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148959
6-(azepan-1-yl)-4-N-(4-butoxyphenyl)pyrimidine-4,5-diamine
CID 19137826
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142097
4-N-(3-methylphenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137318
4-hydrazinyl-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137338
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-phenylpyrimidine-4,5-diamine
CID 19147429

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine (CID 19137872) is 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccc(I)cc2)ncnc1N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The InChIKey is SGUJXRUWGCJRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN5/c17-12-5-7-13(8-6-12)21-15-14(18)16(20-11-19-15)22-9-3-1-2-4-10-22/h5-8,11H,1-4,9-10,18H2,(H,19,20,21).
What are the key properties of 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine has a molecular weight of 409.28 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19137872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).