5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine

C10H12ClN3O — CID 106231241

IUPAC5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine
SMILESC#CC(CC)Nc1nc(OC)ncc1Cl
InChIInChI=1S/C10H12ClN3O/c1-4-7(5-2)13-9-8(11)6-12-10(14-9)15-3/h1,6-7H,5H2,2-3H3,(H,12,13,14)
InChIKeyWLQUSNDMEOHALN-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.96
Rot. Bonds4

About 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine

5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine (PubChem CID 106231241) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine
PubChem CID106231241
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine
SMILESC#CC(CC)Nc1nc(OC)ncc1Cl
InChIInChI=1S/C10H12ClN3O/c1-4-7(5-2)13-9-8(11)6-12-10(14-9)15-3/h1,6-7H,5H2,2-3H3,(H,12,13,14)
InChIKeyWLQUSNDMEOHALN-UHFFFAOYSA-N
XLogP1.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine?
The IUPAC name of 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine (CID 106231241) is 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine.
What is the SMILES notation for 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine?
The canonical SMILES for 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine is C#CC(CC)Nc1nc(OC)ncc1Cl.
What is the InChIKey of 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine?
The InChIKey is WLQUSNDMEOHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-4-7(5-2)13-9-8(11)6-12-10(14-9)15-3/h1,6-7H,5H2,2-3H3,(H,12,13,14).
What are the key properties of 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine?
5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine has a molecular weight of 225.68 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-pent-1-yn-3-ylpyrimidin-4-amine is sourced from PubChem (CID 106231241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).