methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate

C19H22BrN3O3 — CID 155463490

IUPACmethyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(OC3CCCCC3)n2)ccc1Br
InChIInChI=1S/C19H22BrN3O3/c1-12-11-21-19(23-17(12)26-14-6-4-3-5-7-14)22-13-8-9-16(20)15(10-13)18(24)25-2/h8-11,14H,3-7H2,1-2H3,(H,21,22,23)
InChIKeySNBHVPXNMAVHAY-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.79
Rot. Bonds5

About methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate

methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate (PubChem CID 155463490) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate
PubChem CID155463490
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Namemethyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate
SMILESCOC(=O)c1cc(Nc2ncc(C)c(OC3CCCCC3)n2)ccc1Br
InChIInChI=1S/C19H22BrN3O3/c1-12-11-21-19(23-17(12)26-14-6-4-3-5-7-14)22-13-8-9-16(20)15(10-13)18(24)25-2/h8-11,14H,3-7H2,1-2H3,(H,21,22,23)
InChIKeySNBHVPXNMAVHAY-UHFFFAOYSA-N
XLogP4.79
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506
methyl 2-bromo-5-[[4-[(4-chlorophenyl)methylamino]-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463517
(4-cyclohexyloxy-5-methylpyrimidin-2-yl)hydrazine
CID 80909752
4-cycloheptyloxy-N-ethyl-5-methylpyrimidin-2-amine
CID 80871066
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
methyl 5-bromo-2-cyclopropyloxypyridine-4-carboxylate
CID 154595238
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
ethane;methyl 2-cyclopentyloxy-4-methylpyridine-3-carboxylate
CID 144628092
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate?
The IUPAC name of methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate (CID 155463490) is methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate is COC(=O)c1cc(Nc2ncc(C)c(OC3CCCCC3)n2)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate?
The InChIKey is SNBHVPXNMAVHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-12-11-21-19(23-17(12)26-14-6-4-3-5-7-14)22-13-8-9-16(20)15(10-13)18(24)25-2/h8-11,14H,3-7H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate?
methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate has a molecular weight of 420.31 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(4-cyclohexyloxy-5-methylpyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 155463490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).