4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol

C9H10ClN3O — CID 90233065

IUPAC4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(N)ncnc1Cl
InChIInChI=1S/C9H10ClN3O/c1-9(2,14)4-3-6-7(10)12-5-13-8(6)11/h5,14H,1-2H3,(H2,11,12,13)
InChIKeyBXZHAXYABKGTCK-UHFFFAOYSA-N
MW211.65 g/mol
LogP0.83
Rot. Bonds

About 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol

4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol (PubChem CID 90233065) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol
PubChem CID90233065
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1c(N)ncnc1Cl
InChIInChI=1S/C9H10ClN3O/c1-9(2,14)4-3-6-7(10)12-5-13-8(6)11/h5,14H,1-2H3,(H2,11,12,13)
InChIKeyBXZHAXYABKGTCK-UHFFFAOYSA-N
XLogP0.83
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol (CID 90233065) is 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1c(N)ncnc1Cl.
What is the InChIKey of 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is BXZHAXYABKGTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-9(2,14)4-3-6-7(10)12-5-13-8(6)11/h5,14H,1-2H3,(H2,11,12,13).
What are the key properties of 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol?
4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 211.65 g/mol, XLogP of 0.83, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6-chloropyrimidin-5-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 90233065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).