3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid

C21H23N5O2 — CID 113193758

IUPAC3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCCN(CC)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-3-26(4-2)18-10-8-16(9-11-18)24-21-22-13-12-19(25-21)23-17-7-5-6-15(14-17)20(27)28/h5-14H,3-4H2,1-2H3,(H,27,28)(H2,22,23,24,25)
InChIKeyRLTOHQIEHAMVIG-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.51
Rot. Bonds8

About 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid

3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193758) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193758
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESCCN(CC)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C21H23N5O2/c1-3-26(4-2)18-10-8-16(9-11-18)24-21-22-13-12-19(25-21)23-17-7-5-6-15(14-17)20(27)28/h5-14H,3-4H2,1-2H3,(H,27,28)(H2,22,23,24,25)
InChIKeyRLTOHQIEHAMVIG-UHFFFAOYSA-N
XLogP4.51
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
4-N-(3-chloro-4-methylphenyl)-2-N-[4-(diethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904070
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
2-N-[4-(diethylamino)phenyl]-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112906119
2-anilino-N-[4-(diethylamino)phenyl]pyridine-4-carboxamide
CID 109176141
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 113193758) is 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid is CCN(CC)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is RLTOHQIEHAMVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-26(4-2)18-10-8-16(9-11-18)24-21-22-13-12-19(25-21)23-17-7-5-6-15(14-17)20(27)28/h5-14H,3-4H2,1-2H3,(H,27,28)(H2,22,23,24,25).
What are the key properties of 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid?
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 377.45 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).