2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile

C14H8Cl3N5O2 — CID 89307540

IUPAC2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile
SMILESCOc1cc(OC)nc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)n1
InChIInChI=1S/C14H8Cl3N5O2/c1-23-8-3-9(24-2)21-14(20-8)22-13-7(5-19)10(15)6(4-18)11(16)12(13)17/h3H,1-2H3,(H,20,21,22)
InChIKeyILQILWVNOQIVCN-UHFFFAOYSA-N
MW384.61 g/mol
LogP3.94
Rot. Bonds4

About 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile

2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile (PubChem CID 89307540) has the molecular formula C14H8Cl3N5O2 and a molecular weight of 384.61 g/mol. Its IUPAC name is 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile
PubChem CID89307540
Molecular FormulaC14H8Cl3N5O2
Molecular Weight384.61 g/mol
Exact Mass382.97
IUPAC Name2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile
SMILESCOc1cc(OC)nc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)n1
InChIInChI=1S/C14H8Cl3N5O2/c1-23-8-3-9(24-2)21-14(20-8)22-13-7(5-19)10(15)6(4-18)11(16)12(13)17/h3H,1-2H3,(H,20,21,22)
InChIKeyILQILWVNOQIVCN-UHFFFAOYSA-N
XLogP3.94
TPSA103.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile (CID 89307540) is 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile is COc1cc(OC)nc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)n1.
What is the InChIKey of 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile?
The InChIKey is ILQILWVNOQIVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N5O2/c1-23-8-3-9(24-2)21-14(20-8)22-13-7(5-19)10(15)6(4-18)11(16)12(13)17/h3H,1-2H3,(H,20,21,22).
What are the key properties of 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile?
2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile has a molecular weight of 384.61 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 89307540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).