2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid

C22H23ClN4O2S — CID 118708578

IUPAC2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIInChI=1S/C22H23ClN4O2S/c1-2-3-9-18(21(28)29)30-22-26-19(23)14-20(27-22)25-17-12-10-16(11-13-17)24-15-7-5-4-6-8-15/h4-8,10-14,18,24H,2-3,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyILFCCNWAYAKTGG-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.35
Rot. Bonds10

About 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid

2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 118708578) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID118708578
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIInChI=1S/C22H23ClN4O2S/c1-2-3-9-18(21(28)29)30-22-26-19(23)14-20(27-22)25-17-12-10-16(11-13-17)24-15-7-5-4-6-8-15/h4-8,10-14,18,24H,2-3,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyILFCCNWAYAKTGG-UHFFFAOYSA-N
XLogP6.35
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid?
The IUPAC name of 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid (CID 118708578) is 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O.
What is the InChIKey of 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid?
The InChIKey is ILFCCNWAYAKTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-2-3-9-18(21(28)29)30-22-26-19(23)14-20(27-22)25-17-12-10-16(11-13-17)24-15-7-5-4-6-8-15/h4-8,10-14,18,24H,2-3,9H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid?
2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 442.97 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-anilinoanilino)-6-chloropyrimidin-2-yl]sulfanylhexanoic acid is sourced from PubChem (CID 118708578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).