methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate

C21H22N4O2 — CID 112917001

IUPACmethyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-13-19(25(2)14-16-9-5-4-6-10-16)24-21(22-15)23-18-12-8-7-11-17(18)20(26)27-3/h4-13H,14H2,1-3H3,(H,22,23,24)
InChIKeyNOUBGHRMSRCWOU-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.95
Rot. Bonds6

About methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate

methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112917001) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112917001
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-13-19(25(2)14-16-9-5-4-6-10-16)24-21(22-15)23-18-12-8-7-11-17(18)20(26)27-3/h4-13H,14H2,1-3H3,(H,22,23,24)
InChIKeyNOUBGHRMSRCWOU-UHFFFAOYSA-N
XLogP3.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-benzyl-4-N,6-dimethyl-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112917039
4-N-benzyl-2-N-(4-ethylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916961
4-N-benzyl-2-N-(2,6-dimethylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916958
N-benzyl-2-hydrazinyl-N,6-dimethylpyrimidin-4-amine
CID 80918150
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
4-N-benzyl-2-N-(4-chlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916973
methyl 2-[[4-(dipropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109334259
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112917025
4-N-benzyl-2-N-(2-ethyl-6-methylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112916963
methyl 2-[[2-[benzyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109170353
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate (CID 112917001) is methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(N(C)Cc2ccccc2)n1.
What is the InChIKey of methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is NOUBGHRMSRCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-13-19(25(2)14-16-9-5-4-6-10-16)24-21(22-15)23-18-12-8-7-11-17(18)20(26)27-3/h4-13H,14H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[benzyl(methyl)amino]-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112917001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).