(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid

C13H13BrN4O2 — CID 40788620

IUPAC(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid
SMILESN[C@H](CC(=O)O)c1cnc(Nc2ccc(Br)cc2)nc1
InChIInChI=1S/C13H13BrN4O2/c14-9-1-3-10(4-2-9)18-13-16-6-8(7-17-13)11(15)5-12(19)20/h1-4,6-7,11H,5,15H2,(H,19,20)(H,16,17,18)/t11-/m1/s1
InChIKeyTZVXXICQNQTCSJ-LLVKDONJSA-N
MW337.18 g/mol
LogP2.46
Rot. Bonds5

About (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid

(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid (PubChem CID 40788620) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid
PubChem CID40788620
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid
SMILESN[C@H](CC(=O)O)c1cnc(Nc2ccc(Br)cc2)nc1
InChIInChI=1S/C13H13BrN4O2/c14-9-1-3-10(4-2-9)18-13-16-6-8(7-17-13)11(15)5-12(19)20/h1-4,6-7,11H,5,15H2,(H,19,20)(H,16,17,18)/t11-/m1/s1
InChIKeyTZVXXICQNQTCSJ-LLVKDONJSA-N
XLogP2.46
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid?
The IUPAC name of (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid (CID 40788620) is (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid is N[C@H](CC(=O)O)c1cnc(Nc2ccc(Br)cc2)nc1.
What is the InChIKey of (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid?
The InChIKey is TZVXXICQNQTCSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c14-9-1-3-10(4-2-9)18-13-16-6-8(7-17-13)11(15)5-12(19)20/h1-4,6-7,11H,5,15H2,(H,19,20)(H,16,17,18)/t11-/m1/s1.
What are the key properties of (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid?
(3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid has a molecular weight of 337.18 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-(4-bromoanilino)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 40788620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).