4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine

C13H13Cl2N3O — CID 1124416

IUPAC4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1
InChIInChI=1S/C13H13Cl2N3O/c1-2-19-9-5-3-8(4-6-9)7-10-11(14)17-13(16)18-12(10)15/h3-6H,2,7H2,1H3,(H2,16,17,18)
InChIKeyUHFKWERXUANWPG-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.36
Rot. Bonds4

About 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine

4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 1124416) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID1124416
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1
InChIInChI=1S/C13H13Cl2N3O/c1-2-19-9-5-3-8(4-6-9)7-10-11(14)17-13(16)18-12(10)15/h3-6H,2,7H2,1H3,(H2,16,17,18)
InChIKeyUHFKWERXUANWPG-UHFFFAOYSA-N
XLogP3.36
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine (CID 1124416) is 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine is CCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1.
What is the InChIKey of 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is UHFKWERXUANWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-2-19-9-5-3-8(4-6-9)7-10-11(14)17-13(16)18-12(10)15/h3-6H,2,7H2,1H3,(H2,16,17,18).
What are the key properties of 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine?
4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 298.17 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-[(4-ethoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 1124416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).