3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

C9H12ClF2N3O — CID 106178797

IUPAC3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESCCc1c(Cl)ncnc1NCC(F)(F)CO
InChIInChI=1S/C9H12ClF2N3O/c1-2-6-7(10)14-5-15-8(6)13-3-9(11,12)4-16/h5,16H,2-4H2,1H3,(H,13,14,15)
InChIKeyMESTZAWEHGMQNY-UHFFFAOYSA-N
MW251.66 g/mol
LogP1.73
Rot. Bonds5

About 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106178797) has the molecular formula C9H12ClF2N3O and a molecular weight of 251.66 g/mol. Its IUPAC name is 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106178797
Molecular FormulaC9H12ClF2N3O
Molecular Weight251.66 g/mol
Exact Mass251.06
IUPAC Name3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESCCc1c(Cl)ncnc1NCC(F)(F)CO
InChIInChI=1S/C9H12ClF2N3O/c1-2-6-7(10)14-5-15-8(6)13-3-9(11,12)4-16/h5,16H,2-4H2,1H3,(H,13,14,15)
InChIKeyMESTZAWEHGMQNY-UHFFFAOYSA-N
XLogP1.73
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (CID 106178797) is 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is CCc1c(Cl)ncnc1NCC(F)(F)CO.
What is the InChIKey of 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is MESTZAWEHGMQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3O/c1-2-6-7(10)14-5-15-8(6)13-3-9(11,12)4-16/h5,16H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 251.66 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-ethylpyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106178797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).