4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid

C15H19N5O2 — CID 113192862

IUPAC4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCN(C)CCNc1cc(Nc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C15H19N5O2/c1-20(2)8-7-16-13-9-14(18-10-17-13)19-12-5-3-11(4-6-12)15(21)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H2,16,17,18,19)
InChIKeyUSRAJAXUSYZHAG-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.89
Rot. Bonds7

About 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid

4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192862) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192862
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCN(C)CCNc1cc(Nc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C15H19N5O2/c1-20(2)8-7-16-13-9-14(18-10-17-13)19-12-5-3-11(4-6-12)15(21)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H2,16,17,18,19)
InChIKeyUSRAJAXUSYZHAG-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-N-(4-tert-butylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
CID 112857465
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192901
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
N-(4-acetylphenyl)-6-[2-(dimethylamino)ethylamino]pyrimidine-4-carboxamide
CID 109344178
1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112857842
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
6-N-[3-(dimethylamino)propyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857798

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113192862) is 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid is CN(C)CCNc1cc(Nc2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is USRAJAXUSYZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-20(2)8-7-16-13-9-14(18-10-17-13)19-12-5-3-11(4-6-12)15(21)22/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H2,16,17,18,19).
What are the key properties of 4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
4-[[6-[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-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).