3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol

C9H14FN3O2 — CID 106162446

IUPAC3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1cc(F)ncn1
InChIInChI=1S/C9H14FN3O2/c1-15-5-7(2-3-14)13-9-4-8(10)11-6-12-9/h4,6-7,14H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyQJUWMZZKDUMSNR-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.43
Rot. Bonds6

About 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol

3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol (PubChem CID 106162446) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
PubChem CID106162446
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1cc(F)ncn1
InChIInChI=1S/C9H14FN3O2/c1-15-5-7(2-3-14)13-9-4-8(10)11-6-12-9/h4,6-7,14H,2-3,5H2,1H3,(H,11,12,13)
InChIKeyQJUWMZZKDUMSNR-UHFFFAOYSA-N
XLogP0.43
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol (CID 106162446) is 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)Nc1cc(F)ncn1.
What is the InChIKey of 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is QJUWMZZKDUMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-15-5-7(2-3-14)13-9-4-8(10)11-6-12-9/h4,6-7,14H,2-3,5H2,1H3,(H,11,12,13).
What are the key properties of 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol?
3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol has a molecular weight of 215.23 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoropyrimidin-4-yl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106162446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).