4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene

C34H42BrF2N7O5S2 — CID 158549475

About 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene

4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene (PubChem CID 158549475) has the molecular formula C34H42BrF2N7O5S2 and a molecular weight of 810.79 g/mol. Its IUPAC name is 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene.

Molecular Properties

• Compound Name: 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene
• PubChem CID: 158549475
• Molecular Formula: C34H42BrF2N7O5S2
• Molecular Weight: 810.79 g/mol
• Exact Mass: 809.18
• IUPAC Name: 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene
• SMILES: CC(C)Oc1ccc(F)cc1Br.CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1
• InChI: InChI=1S/C16H18FN3O2S.C9H10BrFO.C9H14N4O2S/c1-4-23-16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)22-9(2)3;1-6(2)12-9-4-3-7(11)5-8(9)10;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3/h5-9H,4H2,1-3H3,(H2,18,19,20);3-6H,1-2H3;5H,4H2,1-3H3,(H2,10,11,12)
• InChIKey: HPNPSDYJJUDGJS-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 168.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.79
LogP ≤ 5	7.51
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)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene?

The IUPAC name of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene (CID 158549475) is 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene.

What is the SMILES notation for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene?

The canonical SMILES for 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene is CC(C)Oc1ccc(F)cc1Br.CCSc1ncc(C(=O)N(C)OC)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1.

What is the InChIKey of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene?

The InChIKey is HPNPSDYJJUDGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S.C9H10BrFO.C9H14N4O2S/c1-4-23-16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)22-9(2)3;1-6(2)12-9-4-3-7(11)5-8(9)10;1-4-16-9-11-5-6(7(10)12-9)8(14)13(2)15-3/h5-9H,4H2,1-3H3,(H2,18,19,20);3-6H,1-2H3;5H,4H2,1-3H3,(H2,10,11,12).

What are the key properties of 4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene?

4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene has a molecular weight of 810.79 g/mol, XLogP of 7.51, 12 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)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene is sourced from PubChem (CID 158549475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).