(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol

C12H19ClFN3O2 — CID 86714786

IUPAC(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol
SMILESCC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H19ClFN3O2/c1-12(2,3)9(4-7(19)6-18)16-10-8(14)5-15-11(13)17-10/h5,7,9,18-19H,4,6H2,1-3H3,(H,15,16,17)/t7?,9-/m1/s1
InChIKeyBSKPMYHKFWZELK-NHSZFOGYSA-N
MW291.75 g/mol
LogP1.84
Rot. Bonds5

About (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol

(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol (PubChem CID 86714786) has the molecular formula C12H19ClFN3O2 and a molecular weight of 291.75 g/mol. Its IUPAC name is (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol.

Molecular Properties

Compound Name(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol
PubChem CID86714786
Molecular FormulaC12H19ClFN3O2
Molecular Weight291.75 g/mol
Exact Mass291.11
IUPAC Name(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol
SMILESCC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H19ClFN3O2/c1-12(2,3)9(4-7(19)6-18)16-10-8(14)5-15-11(13)17-10/h5,7,9,18-19H,4,6H2,1-3H3,(H,15,16,17)/t7?,9-/m1/s1
InChIKeyBSKPMYHKFWZELK-NHSZFOGYSA-N
XLogP1.84
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol?
The IUPAC name of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol (CID 86714786) is (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol.
What is the SMILES notation for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol?
The canonical SMILES for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol is CC(C)(C)[C@@H](CC(O)CO)Nc1nc(Cl)ncc1F.
What is the InChIKey of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol?
The InChIKey is BSKPMYHKFWZELK-NHSZFOGYSA-N. The full InChI is InChI=1S/C12H19ClFN3O2/c1-12(2,3)9(4-7(19)6-18)16-10-8(14)5-15-11(13)17-10/h5,7,9,18-19H,4,6H2,1-3H3,(H,15,16,17)/t7?,9-/m1/s1.
What are the key properties of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol?
(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol has a molecular weight of 291.75 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexane-1,2-diol is sourced from PubChem (CID 86714786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).