4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene

C30H32BrF4N7O5S2 — CID 159367353

About 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene

4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene (PubChem CID 159367353) has the molecular formula C30H32BrF4N7O5S2 and a molecular weight of 790.66 g/mol. Its IUPAC name is 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene.

Molecular Properties

• Compound Name: 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene
• PubChem CID: 159367353
• Molecular Formula: C30H32BrF4N7O5S2
• Molecular Weight: 790.66 g/mol
• Exact Mass: 789.10
• IUPAC Name: 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene
• SMILES: CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2c(F)ccc(OC)c2F)c(N)n1.COc1c(F)cc(F)cc1Br
• InChI: InChI=1S/C14H13F2N3O2S.C9H14N4O2S.C7H5BrF2O/c1-3-22-14-18-6-7(13(17)19-14)12(20)10-8(15)4-5-9(21-2)11(10)16;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3;1-11-7-5(8)2-4(9)3-6(7)10/h4-6H,3H2,1-2H3,(H2,17,18,19);5H,4H2,1-3H3,(H2,10,11,12);2-3H,1H3
• InChIKey: LJHKOHRVBLBUGE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 168.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene?

The IUPAC name of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene (CID 159367353) is 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene.

What is the SMILES notation for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene?

The canonical SMILES for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene is CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2c(F)ccc(OC)c2F)c(N)n1.COc1c(F)cc(F)cc1Br.

What is the InChIKey of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene?

The InChIKey is LJHKOHRVBLBUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2S.C9H14N4O2S.C7H5BrF2O/c1-3-22-14-18-6-7(13(17)19-14)12(20)10-8(15)4-5-9(21-2)11(10)16;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3;1-11-7-5(8)2-4(9)3-6(7)10/h4-6H,3H2,1-2H3,(H2,17,18,19);5H,4H2,1-3H3,(H2,10,11,12);2-3H,1H3.

What are the key properties of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene?

4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene has a molecular weight of 790.66 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene is sourced from PubChem (CID 159367353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).