1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol

C9H13ClFN3O — CID 79075585

IUPAC1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3O/c1-3-9(2,15)5-13-7-6(11)4-12-8(10)14-7/h4,15H,3,5H2,1-2H3,(H,12,13,14)
InChIKeySPHYYFDVHMAPAE-UHFFFAOYSA-N
MW233.67 g/mol
LogP1.84
Rot. Bonds4

About 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol

1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol (PubChem CID 79075585) has the molecular formula C9H13ClFN3O and a molecular weight of 233.67 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
PubChem CID79075585
Molecular FormulaC9H13ClFN3O
Molecular Weight233.67 g/mol
Exact Mass233.07
IUPAC Name1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3O/c1-3-9(2,15)5-13-7-6(11)4-12-8(10)14-7/h4,15H,3,5H2,1-2H3,(H,12,13,14)
InChIKeySPHYYFDVHMAPAE-UHFFFAOYSA-N
XLogP1.84
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol?
The IUPAC name of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol (CID 79075585) is 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol?
The canonical SMILES for 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol is CCC(C)(O)CNc1nc(Cl)ncc1F.
What is the InChIKey of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol?
The InChIKey is SPHYYFDVHMAPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3O/c1-3-9(2,15)5-13-7-6(11)4-12-8(10)14-7/h4,15H,3,5H2,1-2H3,(H,12,13,14).
What are the key properties of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol?
1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol has a molecular weight of 233.67 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylbutan-2-ol is sourced from PubChem (CID 79075585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).