2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid

C21H21N5O3 — CID 113194788

IUPAC2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C21H21N5O3/c27-20(28)15-5-1-2-6-16(15)23-19-9-10-22-21(25-19)24-17-7-3-4-8-18(17)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25)
InChIKeyKUMBRMGRVJNWHW-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.50
Rot. Bonds6

About 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194788) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID113194788
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C21H21N5O3/c27-20(28)15-5-1-2-6-16(15)23-19-9-10-22-21(25-19)24-17-7-3-4-8-18(17)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25)
InChIKeyKUMBRMGRVJNWHW-UHFFFAOYSA-N
XLogP3.50
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-morpholin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 698340
1-[3-[[4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905634
2-N-tert-butyl-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112899832
4-N-(2-morpholin-4-ylphenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882201
2-N-(5-methyl-1,2-oxazol-3-yl)-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112906210
2-morpholin-4-yl-N-(2-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 112886633
2-N-cyclohexyl-4-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112885027
4-N-(3,4-dimethylphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112902564
2-(2-morpholin-4-ylanilino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295475
2-[[4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702147
2-[[2-(2-carbamoylanilino)pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 71501712
4-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]methyl]benzoic acid
CID 118899143

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid (CID 113194788) is 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2N2CCOCC2)n1.
What is the InChIKey of 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is KUMBRMGRVJNWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-20(28)15-5-1-2-6-16(15)23-19-9-10-22-21(25-19)24-17-7-3-4-8-18(17)26-11-13-29-14-12-26/h1-10H,11-14H2,(H,27,28)(H2,22,23,24,25).
What are the key properties of 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).