2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

C30H39BrN6O8 — CID 158141026

IUPAC2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(N)C(=O)O.CCc1cc(=O)n2cc(Br)cc(OC)c2n1.CCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(OC)c2n1
InChIInChI=1S/C15H19N3O4.C11H11BrN2O2.C4H9NO2/c1-5-9-7-12(19)18-8-10(17-15(2,3)14(20)21)6-11(22-4)13(18)16-9;1-3-8-5-10(15)14-6-7(12)4-9(16-2)11(14)13-8;1-4(2,5)3(6)7/h6-8,17H,5H2,1-4H3,(H,20,21);4-6H,3H2,1-2H3;5H2,1-2H3,(H,6,7)
InChIKeyFTYCOQRSSGUWRM-UHFFFAOYSA-N
MW691.58 g/mol
LogP3.38
Rot. Bonds8

About 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid

2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (PubChem CID 158141026) has the molecular formula C30H39BrN6O8 and a molecular weight of 691.58 g/mol. Its IUPAC name is 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
PubChem CID158141026
Molecular FormulaC30H39BrN6O8
Molecular Weight691.58 g/mol
Exact Mass690.20
IUPAC Name2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(N)C(=O)O.CCc1cc(=O)n2cc(Br)cc(OC)c2n1.CCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(OC)c2n1
InChIInChI=1S/C15H19N3O4.C11H11BrN2O2.C4H9NO2/c1-5-9-7-12(19)18-8-10(17-15(2,3)14(20)21)6-11(22-4)13(18)16-9;1-3-8-5-10(15)14-6-7(12)4-9(16-2)11(14)13-8;1-4(2,5)3(6)7/h6-8,17H,5H2,1-4H3,(H,20,21);4-6H,3H2,1-2H3;5H2,1-2H3,(H,6,7)
InChIKeyFTYCOQRSSGUWRM-UHFFFAOYSA-N
XLogP3.38
TPSA199.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.58
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid (CID 158141026) is 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is CC(C)(N)C(=O)O.CCc1cc(=O)n2cc(Br)cc(OC)c2n1.CCc1cc(=O)n2cc(NC(C)(C)C(=O)O)cc(OC)c2n1.
What is the InChIKey of 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
The InChIKey is FTYCOQRSSGUWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.C11H11BrN2O2.C4H9NO2/c1-5-9-7-12(19)18-8-10(17-15(2,3)14(20)21)6-11(22-4)13(18)16-9;1-3-8-5-10(15)14-6-7(12)4-9(16-2)11(14)13-8;1-4(2,5)3(6)7/h6-8,17H,5H2,1-4H3,(H,20,21);4-6H,3H2,1-2H3;5H2,1-2H3,(H,6,7).
What are the key properties of 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid?
2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid has a molecular weight of 691.58 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropanoic acid;7-bromo-2-ethyl-9-methoxypyrido[1,2-a]pyrimidin-4-one;2-[(2-ethyl-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-7-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 158141026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).