methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione

C28H27N7O6S — CID 159843694

IUPACmethyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione
SMILESCOC(=O)c1cc(-c2cncnc2)c(C)cc1N.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cncnc1
InChIInChI=1S/C15H14N4O4S.C13H13N3O2/c1-9-3-13-12(4-11(9)10-5-16-7-17-6-10)14(20)19(15(21)18-13)8-24(2,22)23;1-8-3-12(14)11(13(17)18-2)4-10(8)9-5-15-7-16-6-9/h3-7H,8H2,1-2H3,(H,18,21);3-7H,14H2,1-2H3
InChIKeyNPABPWCRIHCCDD-UHFFFAOYSA-N
MW589.63 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione

methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione (PubChem CID 159843694) has the molecular formula C28H27N7O6S and a molecular weight of 589.63 g/mol. Its IUPAC name is methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Namemethyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione
PubChem CID159843694
Molecular FormulaC28H27N7O6S
Molecular Weight589.63 g/mol
Exact Mass589.17
IUPAC Namemethyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione
SMILESCOC(=O)c1cc(-c2cncnc2)c(C)cc1N.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cncnc1
InChIInChI=1S/C15H14N4O4S.C13H13N3O2/c1-9-3-13-12(4-11(9)10-5-16-7-17-6-10)14(20)19(15(21)18-13)8-24(2,22)23;1-8-3-12(14)11(13(17)18-2)4-10(8)9-5-15-7-16-6-9/h3-7H,8H2,1-2H3,(H,18,21);3-7H,14H2,1-2H3
InChIKeyNPABPWCRIHCCDD-UHFFFAOYSA-N
XLogP2.28
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
CID 58532914
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
CID 160996649
methyl 2-[(4-chlorophenoxy)carbonylamino]-4-methyl-5-(1-methylpyrrol-2-yl)benzoate;7-methyl-6-(1-methylpyrrol-2-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 157490708
methyl 2-amino-4-methyl-5-pyridazin-3-ylbenzoate;N-(7-methyl-2,4-dioxo-6-pyridazin-3-yl-1H-quinazolin-3-yl)methanesulfonamide
CID 161168900
methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 157152745
methyl 2-amino-5-(1,3-oxazol-5-yl)-4-(trifluoromethyl)benzoate;N-[6-(1,3-oxazol-5-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 158296920
methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532926
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione?
The IUPAC name of methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione (CID 159843694) is methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione is COC(=O)c1cc(-c2cncnc2)c(C)cc1N.Cc1cc2[nH]c(=O)n(CS(C)(=O)=O)c(=O)c2cc1-c1cncnc1.
What is the InChIKey of methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione?
The InChIKey is NPABPWCRIHCCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S.C13H13N3O2/c1-9-3-13-12(4-11(9)10-5-16-7-17-6-10)14(20)19(15(21)18-13)8-24(2,22)23;1-8-3-12(14)11(13(17)18-2)4-10(8)9-5-15-7-16-6-9/h3-7H,8H2,1-2H3,(H,18,21);3-7H,14H2,1-2H3.
What are the key properties of methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione?
methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione has a molecular weight of 589.63 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-methyl-5-pyrimidin-5-ylbenzoate;7-methyl-3-(methylsulfonylmethyl)-6-pyrimidin-5-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159843694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).