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

C9H11N3O — CID 126848708

IUPAC3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol
SMILESC#Cc1cc(NCCCO)ncn1
InChIInChI=1S/C9H11N3O/c1-2-8-6-9(12-7-11-8)10-4-3-5-13/h1,6-7,13H,3-5H2,(H,10,11,12)
InChIKeyTTWYSSQMXDSLFH-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.25
Rot. Bonds4

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

3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol (PubChem CID 126848708) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol
PubChem CID126848708
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol
SMILESC#Cc1cc(NCCCO)ncn1
InChIInChI=1S/C9H11N3O/c1-2-8-6-9(12-7-11-8)10-4-3-5-13/h1,6-7,13H,3-5H2,(H,10,11,12)
InChIKeyTTWYSSQMXDSLFH-UHFFFAOYSA-N
XLogP0.25
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-tert-butylpyrimidin-4-yl)amino]propan-1-ol
CID 126849003
6-(2-fluoroethylamino)pyrimidine-4-carbonitrile
CID 130478010
2-[6-(propylamino)pyrimidin-4-yl]sulfanylethanol
CID 80885147
3-methyl-4-[[6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80851233
3-[(6-cyanopyrimidin-4-yl)amino]propanamide
CID 126973504
N-pent-4-ynyl-6-propan-2-ylpyrimidin-4-amine
CID 103704412
3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol
CID 53409461
6-(3,3-dimethylbutylamino)pyrimidine-4-carbonitrile
CID 115143037
3-[(4-chloro-5-fluoro-2-pyridinyl)amino]propan-1-ol
CID 166385249
3-[(3-ethynylimidazo[1,2-b]pyridazin-6-yl)amino]propan-1-ol
CID 144888691
4-N,6-N-dihexylpyrimidine-4,6-diamine
CID 2747970
5-[(6-aminopyrimidin-4-yl)amino]-2-methylpentan-1-ol
CID 106162981

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol (CID 126848708) is 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol is C#Cc1cc(NCCCO)ncn1.
What is the InChIKey of 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is TTWYSSQMXDSLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-2-8-6-9(12-7-11-8)10-4-3-5-13/h1,6-7,13H,3-5H2,(H,10,11,12).
What are the key properties of 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol?
3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 177.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethynylpyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 126848708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).