2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol

C11H18F2N4OS — CID 106179436

IUPAC2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCCCNc1cc(NCC(F)(F)CO)nc(SC)n1
InChIInChI=1S/C11H18F2N4OS/c1-3-4-14-8-5-9(17-10(16-8)19-2)15-6-11(12,13)7-18/h5,18H,3-4,6-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyQLLCLQZUVVDPTL-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.06
Rot. Bonds8

About 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol

2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 106179436) has the molecular formula C11H18F2N4OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID106179436
Molecular FormulaC11H18F2N4OS
Molecular Weight292.36 g/mol
Exact Mass292.12
IUPAC Name2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
SMILESCCCNc1cc(NCC(F)(F)CO)nc(SC)n1
InChIInChI=1S/C11H18F2N4OS/c1-3-4-14-8-5-9(17-10(16-8)19-2)15-6-11(12,13)7-18/h5,18H,3-4,6-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyQLLCLQZUVVDPTL-UHFFFAOYSA-N
XLogP2.06
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol (CID 106179436) is 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol is CCCNc1cc(NCC(F)(F)CO)nc(SC)n1.
What is the InChIKey of 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is QLLCLQZUVVDPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4OS/c1-3-4-14-8-5-9(17-10(16-8)19-2)15-6-11(12,13)7-18/h5,18H,3-4,6-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol?
2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 292.36 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 106179436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).