3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol

C7H8ClF2N3O — CID 102975913

IUPAC3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol
SMILESOC(CNc1ncncc1Cl)C(F)F
InChIInChI=1S/C7H8ClF2N3O/c8-4-1-11-3-13-7(4)12-2-5(14)6(9)10/h1,3,5-6,14H,2H2,(H,11,12,13)
InChIKeyYIORLZXPKGSSMN-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.17
Rot. Bonds4

About 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol

3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol (PubChem CID 102975913) has the molecular formula C7H8ClF2N3O and a molecular weight of 223.61 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol
PubChem CID102975913
Molecular FormulaC7H8ClF2N3O
Molecular Weight223.61 g/mol
Exact Mass223.03
IUPAC Name3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol
SMILESOC(CNc1ncncc1Cl)C(F)F
InChIInChI=1S/C7H8ClF2N3O/c8-4-1-11-3-13-7(4)12-2-5(14)6(9)10/h1,3,5-6,14H,2H2,(H,11,12,13)
InChIKeyYIORLZXPKGSSMN-UHFFFAOYSA-N
XLogP1.17
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol (CID 102975913) is 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol is OC(CNc1ncncc1Cl)C(F)F.
What is the InChIKey of 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol?
The InChIKey is YIORLZXPKGSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O/c8-4-1-11-3-13-7(4)12-2-5(14)6(9)10/h1,3,5-6,14H,2H2,(H,11,12,13).
What are the key properties of 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol?
3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol has a molecular weight of 223.61 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-4-yl)amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 102975913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).