3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C21H22N4O2 — CID 113193394

IUPAC3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCN(Cc1ccccc1)c1cc(Nc2cccc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C21H22N4O2/c1-3-25(14-16-8-5-4-6-9-16)20-13-19(22-15(2)23-20)24-18-11-7-10-17(12-18)21(26)27/h4-13H,3,14H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyMGJNQQUNJNIQDL-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.25
Rot. Bonds7

About 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid

3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193394) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193394
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCCN(Cc1ccccc1)c1cc(Nc2cccc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C21H22N4O2/c1-3-25(14-16-8-5-4-6-9-16)20-13-19(22-15(2)23-20)24-18-11-7-10-17(12-18)21(26)27/h4-13H,3,14H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyMGJNQQUNJNIQDL-UHFFFAOYSA-N
XLogP4.25
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860525
4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112873203
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
6-[benzyl(ethyl)amino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109370607
N-[6-(diethylamino)-2-methylpyrimidin-4-yl]benzamide
CID 65389183
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
4-N-benzyl-4-N-ethyl-6-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112873175
4-N-benzyl-4-N-ethyl-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112873142

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193394) is 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid is CCN(Cc1ccccc1)c1cc(Nc2cccc(C(=O)O)c2)nc(C)n1.
What is the InChIKey of 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MGJNQQUNJNIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-3-25(14-16-8-5-4-6-9-16)20-13-19(22-15(2)23-20)24-18-11-7-10-17(12-18)21(26)27/h4-13H,3,14H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).