3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol

C14H12N4O2S — CID 90895741

IUPAC3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(CSc2nccc(-c3ccccn3)n2)c(O)[nH]1
InChIInChI=1S/C14H12N4O2S/c19-12-7-9(13(20)18-12)8-21-14-16-6-4-11(17-14)10-3-1-2-5-15-10/h1-7,18-20H,8H2
InChIKeyDYEWNWKFXNGLPA-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.57
Rot. Bonds4

About 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol

3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol (PubChem CID 90895741) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol
PubChem CID90895741
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol
SMILESOc1cc(CSc2nccc(-c3ccccn3)n2)c(O)[nH]1
InChIInChI=1S/C14H12N4O2S/c19-12-7-9(13(20)18-12)8-21-14-16-6-4-11(17-14)10-3-1-2-5-15-10/h1-7,18-20H,8H2
InChIKeyDYEWNWKFXNGLPA-UHFFFAOYSA-N
XLogP2.57
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]pyrrole-2,5-diol
CID 91063468
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904910
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetonitrile
CID 58904986
N-cyclopropyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58904928
methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
CID 58904810
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905005
pyrrolo[3,2-b]azepine
CID 66934182
(2-oxo-1,3-diazinan-5-yl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904977
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905109
propan-2-yl 2-[2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetyl]oxypropanoate
CID 58904978

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol (CID 90895741) is 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol is Oc1cc(CSc2nccc(-c3ccccn3)n2)c(O)[nH]1.
What is the InChIKey of 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol?
The InChIKey is DYEWNWKFXNGLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c19-12-7-9(13(20)18-12)8-21-14-16-6-4-11(17-14)10-3-1-2-5-15-10/h1-7,18-20H,8H2.
What are the key properties of 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol?
3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol has a molecular weight of 300.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 90895741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).