4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid

C14H14BrN3O2 — CID 116975177

IUPAC4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H14BrN3O2/c15-12-5-3-10(4-6-12)11-8-17-14(18-9-11)16-7-1-2-13(19)20/h3-6,8-9H,1-2,7H2,(H,19,20)(H,16,17,18)
InChIKeyNCTLVHITFPRPCF-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.18
Rot. Bonds6

About 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid

4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 116975177) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID116975177
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H14BrN3O2/c15-12-5-3-10(4-6-12)11-8-17-14(18-9-11)16-7-1-2-13(19)20/h3-6,8-9H,1-2,7H2,(H,19,20)(H,16,17,18)
InChIKeyNCTLVHITFPRPCF-UHFFFAOYSA-N
XLogP3.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid (CID 116975177) is 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid is O=C(O)CCCNc1ncc(-c2ccc(Br)cc2)cn1.
What is the InChIKey of 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is NCTLVHITFPRPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c15-12-5-3-10(4-6-12)11-8-17-14(18-9-11)16-7-1-2-13(19)20/h3-6,8-9H,1-2,7H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid?
4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 116975177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).