4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol

C9H11ClN2O — CID 76791231

IUPAC4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol
SMILESCC(C)(O)C=Cc1ccnc(Cl)n1
InChIInChI=1S/C9H11ClN2O/c1-9(2,13)5-3-7-4-6-11-8(10)12-7/h3-6,13H,1-2H3
InChIKeyRVVBLQIXVXKYEB-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.91
Rot. Bonds2

About 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol

4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol (PubChem CID 76791231) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol
PubChem CID76791231
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol
SMILESCC(C)(O)C=Cc1ccnc(Cl)n1
InChIInChI=1S/C9H11ClN2O/c1-9(2,13)5-3-7-4-6-11-8(10)12-7/h3-6,13H,1-2H3
InChIKeyRVVBLQIXVXKYEB-UHFFFAOYSA-N
XLogP1.91
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol (CID 76791231) is 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol is CC(C)(O)C=Cc1ccnc(Cl)n1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol?
The InChIKey is RVVBLQIXVXKYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-9(2,13)5-3-7-4-6-11-8(10)12-7/h3-6,13H,1-2H3.
What are the key properties of 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol?
4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol has a molecular weight of 198.65 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-2-methylbut-3-en-2-ol is sourced from PubChem (CID 76791231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).