3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol

C7H10ClN3O — CID 13067039

IUPAC3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
SMILESOCCCNc1ccnc(Cl)n1
InChIInChI=1S/C7H10ClN3O/c8-7-10-4-2-6(11-7)9-3-1-5-12/h2,4,12H,1,3,5H2,(H,9,10,11)
InChIKeyVKJXZBFICQTCHJ-UHFFFAOYSA-N
MW187.63 g/mol
LogP0.92
Rot. Bonds4

About 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol

3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol (PubChem CID 13067039) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
PubChem CID13067039
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol
SMILESOCCCNc1ccnc(Cl)n1
InChIInChI=1S/C7H10ClN3O/c8-7-10-4-2-6(11-7)9-3-1-5-12/h2,4,12H,1,3,5H2,(H,9,10,11)
InChIKeyVKJXZBFICQTCHJ-UHFFFAOYSA-N
XLogP0.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.92
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-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol (CID 13067039) is 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol is OCCCNc1ccnc(Cl)n1.
What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is VKJXZBFICQTCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c8-7-10-4-2-6(11-7)9-3-1-5-12/h2,4,12H,1,3,5H2,(H,9,10,11).
What are the key properties of 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol?
3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 187.63 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 13067039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).