4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid

C21H22N4O4 — CID 113192901

IUPAC4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(CCNc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-17-8-3-14(11-18(17)29-2)9-10-22-19-12-20(24-13-23-19)25-16-6-4-15(5-7-16)21(26)27/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyHVNNZNVBQVMVCN-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.59
Rot. Bonds9

About 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid

4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192901) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192901
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(CCNc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-17-8-3-14(11-18(17)29-2)9-10-22-19-12-20(24-13-23-19)25-16-6-4-15(5-7-16)21(26)27/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyHVNNZNVBQVMVCN-UHFFFAOYSA-N
XLogP3.59
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3,5-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862476
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862603
4-[2-[(6-methoxypyrimidin-4-yl)amino]ethyl]benzoic acid
CID 66319401
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
4-N-(3,4-dimethoxyphenyl)-6-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861650
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862477
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3,4-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112864576
6-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109352305
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112862461

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113192901) is 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid is COc1ccc(CCNc2cc(Nc3ccc(C(=O)O)cc3)ncn2)cc1OC.
What is the InChIKey of 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HVNNZNVBQVMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-17-8-3-14(11-18(17)29-2)9-10-22-19-12-20(24-13-23-19)25-16-6-4-15(5-7-16)21(26)27/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid?
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).