methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide

C28H31BrN6O8S2 — CID 158638053

IUPACmethyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide
SMILESCOC(=O)c1cnc(CBr)nc1.COC(=O)c1cnc(CN(c2ccccc2)S(C)(=O)=O)nc1.CS(=O)(=O)Nc1ccccc1
InChIInChI=1S/C14H15N3O4S.C7H7BrN2O2.C7H9NO2S/c1-21-14(18)11-8-15-13(16-9-11)10-17(22(2,19)20)12-6-4-3-5-7-12;1-12-7(11)5-3-9-6(2-8)10-4-5;1-11(9,10)8-7-5-3-2-4-6-7/h3-9H,10H2,1-2H3;3-4H,2H2,1H3;2-6,8H,1H3
InChIKeyIAACURWAVMKXJW-UHFFFAOYSA-N
MW723.63 g/mol
LogP3.45
Rot. Bonds9

About methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide

methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide (PubChem CID 158638053) has the molecular formula C28H31BrN6O8S2 and a molecular weight of 723.63 g/mol. Its IUPAC name is methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide
PubChem CID158638053
Molecular FormulaC28H31BrN6O8S2
Molecular Weight723.63 g/mol
Exact Mass722.08
IUPAC Namemethyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide
SMILESCOC(=O)c1cnc(CBr)nc1.COC(=O)c1cnc(CN(c2ccccc2)S(C)(=O)=O)nc1.CS(=O)(=O)Nc1ccccc1
InChIInChI=1S/C14H15N3O4S.C7H7BrN2O2.C7H9NO2S/c1-21-14(18)11-8-15-13(16-9-11)10-17(22(2,19)20)12-6-4-3-5-7-12;1-12-7(11)5-3-9-6(2-8)10-4-5;1-11(9,10)8-7-5-3-2-4-6-7/h3-9H,10H2,1-2H3;3-4H,2H2,1H3;2-6,8H,1H3
InChIKeyIAACURWAVMKXJW-UHFFFAOYSA-N
XLogP3.45
TPSA187.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid
CID 150134093
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 161227592
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347
methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
CID 56539379
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl benzoate;(sulfamoylamino)benzene
CID 174928336
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide?
The IUPAC name of methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide (CID 158638053) is methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide.
What is the SMILES notation for methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide?
The canonical SMILES for methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide is COC(=O)c1cnc(CBr)nc1.COC(=O)c1cnc(CN(c2ccccc2)S(C)(=O)=O)nc1.CS(=O)(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide?
The InChIKey is IAACURWAVMKXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S.C7H7BrN2O2.C7H9NO2S/c1-21-14(18)11-8-15-13(16-9-11)10-17(22(2,19)20)12-6-4-3-5-7-12;1-12-7(11)5-3-9-6(2-8)10-4-5;1-11(9,10)8-7-5-3-2-4-6-7/h3-9H,10H2,1-2H3;3-4H,2H2,1H3;2-6,8H,1H3.
What are the key properties of methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide?
methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide has a molecular weight of 723.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide is sourced from PubChem (CID 158638053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).