3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol

C9H14ClN3O — CID 21252662

IUPAC3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol
SMILESCCc1ncnc(NCCCO)c1Cl
InChIInChI=1S/C9H14ClN3O/c1-2-7-8(10)9(13-6-12-7)11-4-3-5-14/h6,14H,2-5H2,1H3,(H,11,12,13)
InChIKeyTYUGJXNPVLFRTL-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.49
Rot. Bonds5

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

3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol (PubChem CID 21252662) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol
PubChem CID21252662
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol
SMILESCCc1ncnc(NCCCO)c1Cl
InChIInChI=1S/C9H14ClN3O/c1-2-7-8(10)9(13-6-12-7)11-4-3-5-14/h6,14H,2-5H2,1H3,(H,11,12,13)
InChIKeyTYUGJXNPVLFRTL-UHFFFAOYSA-N
XLogP1.49
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.49
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-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol (CID 21252662) is 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol is CCc1ncnc(NCCCO)c1Cl.
What is the InChIKey of 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is TYUGJXNPVLFRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-2-7-8(10)9(13-6-12-7)11-4-3-5-14/h6,14H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol?
3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 215.68 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-ethylpyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 21252662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).