3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline

C13H13Cl2N3O2 — CID 67348827

IUPAC3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline
SMILESCOc1cc(OC)nc(Cc2c(Cl)ccc(Cl)c2N)n1
InChIInChI=1S/C13H13Cl2N3O2/c1-19-11-6-12(20-2)18-10(17-11)5-7-8(14)3-4-9(15)13(7)16/h3-4,6H,5,16H2,1-2H3
InChIKeyUVKWDORIUFRIHU-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.97
Rot. Bonds4

About 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline

3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline (PubChem CID 67348827) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline
PubChem CID67348827
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline
SMILESCOc1cc(OC)nc(Cc2c(Cl)ccc(Cl)c2N)n1
InChIInChI=1S/C13H13Cl2N3O2/c1-19-11-6-12(20-2)18-10(17-11)5-7-8(14)3-4-9(15)13(7)16/h3-4,6H,5,16H2,1-2H3
InChIKeyUVKWDORIUFRIHU-UHFFFAOYSA-N
XLogP2.97
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline?
The IUPAC name of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline (CID 67348827) is 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline?
The canonical SMILES for 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline is COc1cc(OC)nc(Cc2c(Cl)ccc(Cl)c2N)n1.
What is the InChIKey of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline?
The InChIKey is UVKWDORIUFRIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-19-11-6-12(20-2)18-10(17-11)5-7-8(14)3-4-9(15)13(7)16/h3-4,6H,5,16H2,1-2H3.
What are the key properties of 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline?
3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline has a molecular weight of 314.17 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(4,6-dimethoxypyrimidin-2-yl)methyl]aniline is sourced from PubChem (CID 67348827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).