1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol

C8H11ClFN3O2 — CID 79076301

IUPAC1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1nc(Cl)ncc1F
InChIInChI=1S/C8H11ClFN3O2/c1-15-4-5(14)2-11-7-6(10)3-12-8(9)13-7/h3,5,14H,2,4H2,1H3,(H,11,12,13)
InChIKeyPVHUROGEIMGEHO-UHFFFAOYSA-N
MW235.65 g/mol
LogP0.69
Rot. Bonds5

About 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol

1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol (PubChem CID 79076301) has the molecular formula C8H11ClFN3O2 and a molecular weight of 235.65 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol
PubChem CID79076301
Molecular FormulaC8H11ClFN3O2
Molecular Weight235.65 g/mol
Exact Mass235.05
IUPAC Name1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNc1nc(Cl)ncc1F
InChIInChI=1S/C8H11ClFN3O2/c1-15-4-5(14)2-11-7-6(10)3-12-8(9)13-7/h3,5,14H,2,4H2,1H3,(H,11,12,13)
InChIKeyPVHUROGEIMGEHO-UHFFFAOYSA-N
XLogP0.69
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol 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 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol (CID 79076301) is 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol is COCC(O)CNc1nc(Cl)ncc1F.
What is the InChIKey of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol?
The InChIKey is PVHUROGEIMGEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFN3O2/c1-15-4-5(14)2-11-7-6(10)3-12-8(9)13-7/h3,5,14H,2,4H2,1H3,(H,11,12,13).
What are the key properties of 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol?
1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol has a molecular weight of 235.65 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 79076301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).