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

C16H12IN7 — CID 19148985

IUPAC6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(I)cc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H12IN7/c17-10-5-7-11(8-6-10)21-15-14(18)16(20-9-19-15)24-13-4-2-1-3-12(13)22-23-24/h1-9H,18H2,(H,19,20,21)
InChIKeyBRWXOYFXXAURRH-UHFFFAOYSA-N
MW429.23 g/mol
LogP3.14
Rot. Bonds3

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

6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine (PubChem CID 19148985) has the molecular formula C16H12IN7 and a molecular weight of 429.23 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
PubChem CID19148985
Molecular FormulaC16H12IN7
Molecular Weight429.23 g/mol
Exact Mass429.02
IUPAC Name6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccc(I)cc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H12IN7/c17-10-5-7-11(8-6-10)21-15-14(18)16(20-9-19-15)24-13-4-2-1-3-12(13)22-23-24/h1-9H,18H2,(H,19,20,21)
InChIKeyBRWXOYFXXAURRH-UHFFFAOYSA-N
XLogP3.14
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
CID 22540169
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
6-(benzotriazol-1-yl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144715
6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
CID 19135548
6-(benzotriazol-1-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19154249
6-(benzotriazol-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19153404
ethyl 2-[[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19154268
6-(benzotriazol-1-yl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150164
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
6-(benzotriazol-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19137065
N'-[5-amino-6-(benzotriazol-1-yl)pyrimidin-4-yl]-2-methylbenzohydrazide
CID 19150956
6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine
CID 19143714

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine (CID 19148985) is 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccc(I)cc2)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The InChIKey is BRWXOYFXXAURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN7/c17-10-5-7-11(8-6-10)21-15-14(18)16(20-9-19-15)24-13-4-2-1-3-12(13)22-23-24/h1-9H,18H2,(H,19,20,21).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine has a molecular weight of 429.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19148985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).