4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol

C12H20FN3O — CID 142241666

IUPAC4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol
SMILESCCCC(CC(C)(O)c1ncccn1)N(C)F
InChIInChI=1S/C12H20FN3O/c1-4-6-10(16(3)13)9-12(2,17)11-14-7-5-8-15-11/h5,7-8,10,17H,4,6,9H2,1-3H3
InChIKeyFEDWOHVNZJDUJQ-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.06
Rot. Bonds6

About 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol

4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol (PubChem CID 142241666) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol.

Molecular Properties

Compound Name4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol
PubChem CID142241666
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol
SMILESCCCC(CC(C)(O)c1ncccn1)N(C)F
InChIInChI=1S/C12H20FN3O/c1-4-6-10(16(3)13)9-12(2,17)11-14-7-5-8-15-11/h5,7-8,10,17H,4,6,9H2,1-3H3
InChIKeyFEDWOHVNZJDUJQ-UHFFFAOYSA-N
XLogP2.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol?
The IUPAC name of 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol (CID 142241666) is 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol.
What is the SMILES notation for 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol?
The canonical SMILES for 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol is CCCC(CC(C)(O)c1ncccn1)N(C)F.
What is the InChIKey of 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol?
The InChIKey is FEDWOHVNZJDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-4-6-10(16(3)13)9-12(2,17)11-14-7-5-8-15-11/h5,7-8,10,17H,4,6,9H2,1-3H3.
What are the key properties of 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol?
4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol has a molecular weight of 241.31 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro(methyl)amino]-2-pyrimidin-2-ylheptan-2-ol is sourced from PubChem (CID 142241666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).