(2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol

C14H15F2N5O2S — CID 86595915

IUPAC(2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc(N)c1N=O
InChIInChI=1S/C14H15F2N5O2S/c1-7(5-22)18-13-11(21-23)12(17)19-14(20-13)24-6-8-3-2-4-9(15)10(8)16/h2-4,7,22H,5-6H2,1H3,(H3,17,18,19,20)/t7-/m1/s1
InChIKeyOCVYJCWHULKKBX-SSDOTTSWSA-N
MW355.37 g/mol
LogP2.82
Rot. Bonds7

About (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol (PubChem CID 86595915) has the molecular formula C14H15F2N5O2S and a molecular weight of 355.37 g/mol. Its IUPAC name is (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
PubChem CID86595915
Molecular FormulaC14H15F2N5O2S
Molecular Weight355.37 g/mol
Exact Mass355.09
IUPAC Name(2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol
SMILESC[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc(N)c1N=O
InChIInChI=1S/C14H15F2N5O2S/c1-7(5-22)18-13-11(21-23)12(17)19-14(20-13)24-6-8-3-2-4-9(15)10(8)16/h2-4,7,22H,5-6H2,1H3,(H3,17,18,19,20)/t7-/m1/s1
InChIKeyOCVYJCWHULKKBX-SSDOTTSWSA-N
XLogP2.82
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol (CID 86595915) is (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol is C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc(N)c1N=O.
What is the InChIKey of (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is OCVYJCWHULKKBX-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H15F2N5O2S/c1-7(5-22)18-13-11(21-23)12(17)19-14(20-13)24-6-8-3-2-4-9(15)10(8)16/h2-4,7,22H,5-6H2,1H3,(H3,17,18,19,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 355.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-amino-2-[(2,3-difluorophenyl)methylsulfanyl]-5-nitrosopyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 86595915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).