2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid

C25H27ClN4O3S — CID 118708580

IUPAC2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc(C(=O)c3ccc(N)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C25H27ClN4O3S/c1-2-3-4-5-6-20(24(32)33)34-25-29-21(26)15-22(30-25)28-19-13-9-17(10-14-19)23(31)16-7-11-18(27)12-8-16/h7-15,20H,2-6,27H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyILCZJJNFQICUSE-UHFFFAOYSA-N
MW499.04 g/mol
LogP6.20
Rot. Bonds12

About 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid

2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 118708580) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID118708580
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2ccc(C(=O)c3ccc(N)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C25H27ClN4O3S/c1-2-3-4-5-6-20(24(32)33)34-25-29-21(26)15-22(30-25)28-19-13-9-17(10-14-19)23(31)16-7-11-18(27)12-8-16/h7-15,20H,2-6,27H2,1H3,(H,32,33)(H,28,29,30)
InChIKeyILCZJJNFQICUSE-UHFFFAOYSA-N
XLogP6.20
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CID 24816385
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid
CID 24816384
2-[(4-{[([1,1'-Biphenyl]-4-yl)methyl]amino}-6-chloropyrimidin-2-yl)sulfanyl]octanoic acid
CID 25147690
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179909
Ethyl 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)-2-phenylacetate
CID 24971273
2-(4-Chloro-6-(4''-cyanobiphenyl-4-ylamino)pyrimidin-2-ylthio)octanoic acid
CID 25179712
(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179713
(2R)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179912
2-(4-Chloro-6-(3,4-dimethylphenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46866190
2-(4-Chloro-6-(naphthalen-2-ylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46885478
2-(4-Chloro-6-(4-isopropylphenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46885522
2-(4-(Biphenyl-4-ylamino)-6-chloropyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 51346789

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid (CID 118708580) is 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(C(=O)c3ccc(N)cc3)cc2)n1)C(=O)O.
What is the InChIKey of 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is ILCZJJNFQICUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-2-3-4-5-6-20(24(32)33)34-25-29-21(26)15-22(30-25)28-19-13-9-17(10-14-19)23(31)16-7-11-18(27)12-8-16/h7-15,20H,2-6,27H2,1H3,(H,32,33)(H,28,29,30).
What are the key properties of 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 499.04 g/mol, XLogP of 6.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-aminobenzoyl)anilino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 118708580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).