4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol

C9H12Cl2N2O — CID 161196806

IUPAC4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol
SMILESCC(CCO)Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C9H12Cl2N2O/c1-6(2-3-14)4-8-7(10)5-12-9(11)13-8/h5-6,14H,2-4H2,1H3
InChIKeyUULLLIWLTXKXEZ-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.34
Rot. Bonds4

About 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol

4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol (PubChem CID 161196806) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol
PubChem CID161196806
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol
SMILESCC(CCO)Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C9H12Cl2N2O/c1-6(2-3-14)4-8-7(10)5-12-9(11)13-8/h5-6,14H,2-4H2,1H3
InChIKeyUULLLIWLTXKXEZ-UHFFFAOYSA-N
XLogP2.34
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol?
The IUPAC name of 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol (CID 161196806) is 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol?
The canonical SMILES for 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol is CC(CCO)Cc1nc(Cl)ncc1Cl.
What is the InChIKey of 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol?
The InChIKey is UULLLIWLTXKXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-6(2-3-14)4-8-7(10)5-12-9(11)13-8/h5-6,14H,2-4H2,1H3.
What are the key properties of 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol?
4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol has a molecular weight of 235.11 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichloropyrimidin-4-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 161196806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).