4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid

C15H19N5O2 — CID 113193789

IUPAC4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCN(C)CCNc1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H19N5O2/c1-20(2)10-9-17-15-16-8-7-13(19-15)18-12-5-3-11(4-6-12)14(21)22/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,16,17,18,19)
InChIKeyKJWCJPOARYWCTK-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.89
Rot. Bonds7

About 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid

4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193789) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193789
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCN(C)CCNc1nccc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H19N5O2/c1-20(2)10-9-17-15-16-8-7-13(19-15)18-12-5-3-11(4-6-12)14(21)22/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,16,17,18,19)
InChIKeyKJWCJPOARYWCTK-UHFFFAOYSA-N
XLogP1.89
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193825
2-N-[2-(dimethylamino)ethyl]-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887236
N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112887854
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-N-tert-butyl-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887176
4-N-(3-bromo-4-methylphenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887204
1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
methyl 2-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112887223
methyl 4-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoate
CID 112900299
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113193789) is 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid is CN(C)CCNc1nccc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KJWCJPOARYWCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-20(2)10-9-17-15-16-8-7-13(19-15)18-12-5-3-11(4-6-12)14(21)22/h3-8H,9-10H2,1-2H3,(H,21,22)(H2,16,17,18,19).
What are the key properties of 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).