3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol

C11H16ClN3O — CID 80970889

IUPAC3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol
SMILESCc1c(Cl)nc(C2CC2)nc1NCCCO
InChIInChI=1S/C11H16ClN3O/c1-7-9(12)14-11(8-3-4-8)15-10(7)13-5-2-6-16/h8,16H,2-6H2,1H3,(H,13,14,15)
InChIKeyXUFFYXHTFAYQDJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.11
Rot. Bonds5

About 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol

3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol (PubChem CID 80970889) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol
PubChem CID80970889
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol
SMILESCc1c(Cl)nc(C2CC2)nc1NCCCO
InChIInChI=1S/C11H16ClN3O/c1-7-9(12)14-11(8-3-4-8)15-10(7)13-5-2-6-16/h8,16H,2-6H2,1H3,(H,13,14,15)
InChIKeyXUFFYXHTFAYQDJ-UHFFFAOYSA-N
XLogP2.11
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol (CID 80970889) is 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol is Cc1c(Cl)nc(C2CC2)nc1NCCCO.
What is the InChIKey of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is XUFFYXHTFAYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-7-9(12)14-11(8-3-4-8)15-10(7)13-5-2-6-16/h8,16H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol?
3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 241.72 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 80970889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).