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

C9H16N4O — CID 80770990

IUPAC3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol
SMILESCCc1c(N)ncnc1NCCCO
InChIInChI=1S/C9H16N4O/c1-2-7-8(10)12-6-13-9(7)11-4-3-5-14/h6,14H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeyPORIHJFKZFLKJK-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.42
Rot. Bonds5

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

3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol (PubChem CID 80770990) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol
PubChem CID80770990
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol
SMILESCCc1c(N)ncnc1NCCCO
InChIInChI=1S/C9H16N4O/c1-2-7-8(10)12-6-13-9(7)11-4-3-5-14/h6,14H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeyPORIHJFKZFLKJK-UHFFFAOYSA-N
XLogP0.42
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol (CID 80770990) is 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol is CCc1c(N)ncnc1NCCCO.
What is the InChIKey of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is PORIHJFKZFLKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-2-7-8(10)12-6-13-9(7)11-4-3-5-14/h6,14H,2-5H2,1H3,(H3,10,11,12,13).
What are the key properties of 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol?
3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 196.25 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-5-ethylpyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 80770990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).