methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate

C22H28N4O3 — CID 108745293

IUPACmethyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H28N4O3/c1-14-11-15(2)25-22(24-14)26-18-9-6-8-16(12-18)20(27)23-13-17-7-4-5-10-19(17)21(28)29-3/h6,8-9,11-12,17,19H,4-5,7,10,13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyDGUXSOGLXDIPHB-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108745293) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID108745293
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H28N4O3/c1-14-11-15(2)25-22(24-14)26-18-9-6-8-16(12-18)20(27)23-13-17-7-4-5-10-19(17)21(28)29-3/h6,8-9,11-12,17,19H,4-5,7,10,13H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyDGUXSOGLXDIPHB-UHFFFAOYSA-N
XLogP3.55
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780131
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 2-[[(3,5-dimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylate
CID 108767495
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 71754468
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767618
N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2H-tetrazol-5-yl)benzamide
CID 71700893
trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732264
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2,4,6-trichlorophenyl)benzamide
CID 108792603
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 99780202
1-[3-[[4-(cyclohexylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112910457
2-(3-acetylanilino)-N-cycloheptyl-6-methylpyrimidine-4-carboxamide
CID 109332978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate (CID 108745293) is methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is DGUXSOGLXDIPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-14-11-15(2)25-22(24-14)26-18-9-6-8-16(12-18)20(27)23-13-17-7-4-5-10-19(17)21(28)29-3/h6,8-9,11-12,17,19H,4-5,7,10,13H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108745293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).