2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid

C18H23N5O3 — CID 16659939

IUPAC2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C18H23N5O3/c1-13-12-16(21-15-5-3-2-4-14(15)17(24)25)22-18(20-13)19-6-7-23-8-10-26-11-9-23/h2-5,12H,6-11H2,1H3,(H,24,25)(H2,19,20,21,22)
InChIKeyOBLAZSYCNCDTKZ-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.97
Rot. Bonds7

About 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid

2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 16659939) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID16659939
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C18H23N5O3/c1-13-12-16(21-15-5-3-2-4-14(15)17(24)25)22-18(20-13)19-6-7-23-8-10-26-11-9-23/h2-5,12H,6-11H2,1H3,(H,24,25)(H2,19,20,21,22)
InChIKeyOBLAZSYCNCDTKZ-UHFFFAOYSA-N
XLogP1.97
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid (CID 16659939) is 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)nc(NCCN2CCOCC2)n1.
What is the InChIKey of 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OBLAZSYCNCDTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-13-12-16(21-15-5-3-2-4-14(15)17(24)25)22-18(20-13)19-6-7-23-8-10-26-11-9-23/h2-5,12H,6-11H2,1H3,(H,24,25)(H2,19,20,21,22).
What are the key properties of 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid?
2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 16659939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).