4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine

C9H12FN3O — CID 140748090

IUPAC4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine
SMILESNc1nccc([C@H]2CCOC[C@H]2F)n1
InChIInChI=1S/C9H12FN3O/c10-7-5-14-4-2-6(7)8-1-3-12-9(11)13-8/h1,3,6-7H,2,4-5H2,(H2,11,12,13)/t6-,7+/m0/s1
InChIKeyFTBYQFFNWXZGLJ-NKWVEPMBSA-N
MW197.21 g/mol
LogP0.90
Rot. Bonds1

About 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine

4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine (PubChem CID 140748090) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine
PubChem CID140748090
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine
SMILESNc1nccc([C@H]2CCOC[C@H]2F)n1
InChIInChI=1S/C9H12FN3O/c10-7-5-14-4-2-6(7)8-1-3-12-9(11)13-8/h1,3,6-7H,2,4-5H2,(H2,11,12,13)/t6-,7+/m0/s1
InChIKeyFTBYQFFNWXZGLJ-NKWVEPMBSA-N
XLogP0.90
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine (CID 140748090) is 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine is Nc1nccc([C@H]2CCOC[C@H]2F)n1.
What is the InChIKey of 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine?
The InChIKey is FTBYQFFNWXZGLJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12FN3O/c10-7-5-14-4-2-6(7)8-1-3-12-9(11)13-8/h1,3,6-7H,2,4-5H2,(H2,11,12,13)/t6-,7+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine?
4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine has a molecular weight of 197.21 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-fluorooxan-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 140748090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).