(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid

C12H12BrN3O3S — CID 61141513

IUPAC(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1cc(=O)n2cc(Br)ccc2n1)C(=O)O
InChIInChI=1S/C12H12BrN3O3S/c13-7-1-2-10-15-8(3-11(17)16(10)4-7)5-20-6-9(14)12(18)19/h1-4,9H,5-6,14H2,(H,18,19)/t9-/m0/s1
InChIKeyQUXUCMLQKXPFTN-VIFPVBQESA-N
MW358.22 g/mol
LogP1.10
Rot. Bonds5

About (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 61141513) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
PubChem CID61141513
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1cc(=O)n2cc(Br)ccc2n1)C(=O)O
InChIInChI=1S/C12H12BrN3O3S/c13-7-1-2-10-15-8(3-11(17)16(10)4-7)5-20-6-9(14)12(18)19/h1-4,9H,5-6,14H2,(H,18,19)/t9-/m0/s1
InChIKeyQUXUCMLQKXPFTN-VIFPVBQESA-N
XLogP1.10
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

4-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanylmethyl]benzamide
CID 42928347
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
7-bromo-2-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 16769119
3-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 64915298
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
CID 43631418
7-bromo-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 9454268
2-amino-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 83898760
7-bromo-2-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 135517940
3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methylamino]propanoic acid
CID 60988188
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 43385562
(2R)-2-amino-3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]propanoic acid
CID 61142420

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid (CID 61141513) is (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid is N[C@@H](CSCc1cc(=O)n2cc(Br)ccc2n1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is QUXUCMLQKXPFTN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c13-7-1-2-10-15-8(3-11(17)16(10)4-7)5-20-6-9(14)12(18)19/h1-4,9H,5-6,14H2,(H,18,19)/t9-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 358.22 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61141513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).