2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid

C23H25N5O2 — CID 91900822

IUPAC2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-16-15-21(26-20-8-4-3-7-19(20)22(29)30)27-23(24-16)25-17-9-11-18(12-10-17)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,29,30)(H2,24,25,26,27)
InChIKeyWOCBKNXKPPFANO-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.96
Rot. Bonds6

About 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 91900822) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID91900822
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C23H25N5O2/c1-16-15-21(26-20-8-4-3-7-19(20)22(29)30)27-23(24-16)25-17-9-11-18(12-10-17)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,29,30)(H2,24,25,26,27)
InChIKeyWOCBKNXKPPFANO-UHFFFAOYSA-N
XLogP4.96
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.96
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

4-N-(2-chlorophenyl)-6-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929623
4-N-(2-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929622
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112931777
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928292
2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
6-methyl-4-N-(2-phenylethyl)-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112920129
6-methyl-2-N-(3-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112927291
2-N-benzyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112915742
2-N-(4-ethylphenyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112928742
4-N-(3-chlorophenyl)-6-methyl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112929721

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 91900822) is 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WOCBKNXKPPFANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-15-21(26-20-8-4-3-7-19(20)22(29)30)27-23(24-16)25-17-9-11-18(12-10-17)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14H2,1H3,(H,29,30)(H2,24,25,26,27).
What are the key properties of 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 403.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 91900822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).