3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid

C20H18N6O2S — CID 66678518

IUPAC3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESN#Cc1c(N)nc(SCc2cccc(CCC(=O)O)n2)nc1-c1ccc(N)cc1
InChIInChI=1S/C20H18N6O2S/c21-10-16-18(12-4-6-13(22)7-5-12)25-20(26-19(16)23)29-11-15-3-1-2-14(24-15)8-9-17(27)28/h1-7H,8-9,11,22H2,(H,27,28)(H2,23,25,26)
InChIKeyCFXSWLZKJBZNNN-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.88
Rot. Bonds7

About 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid

3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid (PubChem CID 66678518) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid
PubChem CID66678518
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid
SMILESN#Cc1c(N)nc(SCc2cccc(CCC(=O)O)n2)nc1-c1ccc(N)cc1
InChIInChI=1S/C20H18N6O2S/c21-10-16-18(12-4-6-13(22)7-5-12)25-20(26-19(16)23)29-11-15-3-1-2-14(24-15)8-9-17(27)28/h1-7H,8-9,11,22H2,(H,27,28)(H2,23,25,26)
InChIKeyCFXSWLZKJBZNNN-UHFFFAOYSA-N
XLogP2.88
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid (CID 66678518) is 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid is N#Cc1c(N)nc(SCc2cccc(CCC(=O)O)n2)nc1-c1ccc(N)cc1.
What is the InChIKey of 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
The InChIKey is CFXSWLZKJBZNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c21-10-16-18(12-4-6-13(22)7-5-12)25-20(26-19(16)23)29-11-15-3-1-2-14(24-15)8-9-17(27)28/h1-7H,8-9,11,22H2,(H,27,28)(H2,23,25,26).
What are the key properties of 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid?
3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid has a molecular weight of 406.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-amino-6-(4-aminophenyl)-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 66678518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).