4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine

C16H16Cl2N2O — CID 79423661

IUPAC4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine
SMILESCc1ccccc1-c1c(Cl)nc(C2CCCOC2)nc1Cl
InChIInChI=1S/C16H16Cl2N2O/c1-10-5-2-3-7-12(10)13-14(17)19-16(20-15(13)18)11-6-4-8-21-9-11/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyWPFNTBQRCLUFNG-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.65
Rot. Bonds2

About 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine

4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine (PubChem CID 79423661) has the molecular formula C16H16Cl2N2O and a molecular weight of 323.22 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine
PubChem CID79423661
Molecular FormulaC16H16Cl2N2O
Molecular Weight323.22 g/mol
Exact Mass322.06
IUPAC Name4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine
SMILESCc1ccccc1-c1c(Cl)nc(C2CCCOC2)nc1Cl
InChIInChI=1S/C16H16Cl2N2O/c1-10-5-2-3-7-12(10)13-14(17)19-16(20-15(13)18)11-6-4-8-21-9-11/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyWPFNTBQRCLUFNG-UHFFFAOYSA-N
XLogP4.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine (CID 79423661) is 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine is Cc1ccccc1-c1c(Cl)nc(C2CCCOC2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine?
The InChIKey is WPFNTBQRCLUFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O/c1-10-5-2-3-7-12(10)13-14(17)19-16(20-15(13)18)11-6-4-8-21-9-11/h2-3,5,7,11H,4,6,8-9H2,1H3.
What are the key properties of 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine?
4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine has a molecular weight of 323.22 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-methylphenyl)-2-(oxan-3-yl)pyrimidine is sourced from PubChem (CID 79423661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).