6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine

C16H12ClN7 — CID 19148004

IUPAC6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H12ClN7/c17-10-5-1-2-6-11(10)21-15-14(18)16(20-9-19-15)24-13-8-4-3-7-12(13)22-23-24/h1-9H,18H2,(H,19,20,21)
InChIKeyAHRUVQNICVCMAD-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.19
Rot. Bonds3

About 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine

6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine (PubChem CID 19148004) has the molecular formula C16H12ClN7 and a molecular weight of 337.77 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
PubChem CID19148004
Molecular FormulaC16H12ClN7
Molecular Weight337.77 g/mol
Exact Mass337.08
IUPAC Name6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
SMILESNc1c(Nc2ccccc2Cl)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H12ClN7/c17-10-5-1-2-6-11(10)21-15-14(18)16(20-9-19-15)24-13-8-4-3-7-12(13)22-23-24/h1-9H,18H2,(H,19,20,21)
InChIKeyAHRUVQNICVCMAD-UHFFFAOYSA-N
XLogP3.19
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine (CID 19148004) is 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine is Nc1c(Nc2ccccc2Cl)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
The InChIKey is AHRUVQNICVCMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7/c17-10-5-1-2-6-11(10)21-15-14(18)16(20-9-19-15)24-13-8-4-3-7-12(13)22-23-24/h1-9H,18H2,(H,19,20,21).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine has a molecular weight of 337.77 g/mol, XLogP of 3.19, 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-(2-chlorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19148004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).