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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Related Compounds

3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propanoic acid
CID 116977773
4-[[5-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]pyrimidin-2-yl]amino]butanoic acid
CID 71730104
7-[(5-bromo-2-pyridinyl)amino]heptanoic acid
CID 24701669
6-[(5-bromo-2-pyridinyl)amino]hexanoic acid
CID 24704054
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
2-[(5-phenylpyrimidin-2-yl)amino]acetic acid
CID 116975092
4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol
CID 117224175
3-[(5-pyridin-2-ylpyrimidin-2-yl)amino]propanoic acid
CID 116975157
2-[(5-phenylpyrimidin-2-yl)amino]ethanol
CID 5157683
N-methyl-N'-[5-(4-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 116974445
N-(4-bromophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263792
3-[(5-bromopyrimidin-2-yl)amino]propanamide
CID 63872635

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).