4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid

C9H12BrN5O2 — CID 67394845

IUPAC4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid
SMILESNc1nc(N2CCN(C(=O)O)CC2)ncc1Br
InChIInChI=1S/C9H12BrN5O2/c10-6-5-12-8(13-7(6)11)14-1-3-15(4-2-14)9(16)17/h5H,1-4H2,(H,16,17)(H2,11,12,13)
InChIKeyNSRMFAJFWNEQRF-UHFFFAOYSA-N
MW302.13 g/mol
LogP0.62
Rot. Bonds1

About 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid

4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid (PubChem CID 67394845) has the molecular formula C9H12BrN5O2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid
PubChem CID67394845
Molecular FormulaC9H12BrN5O2
Molecular Weight302.13 g/mol
Exact Mass301.02
IUPAC Name4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid
SMILESNc1nc(N2CCN(C(=O)O)CC2)ncc1Br
InChIInChI=1S/C9H12BrN5O2/c10-6-5-12-8(13-7(6)11)14-1-3-15(4-2-14)9(16)17/h5H,1-4H2,(H,16,17)(H2,11,12,13)
InChIKeyNSRMFAJFWNEQRF-UHFFFAOYSA-N
XLogP0.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-amino-5-bromopyrazin-2-yl)piperazine-1-carboxylic acid
CID 87383897
4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylic acid
CID 87370649
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
4-(5-aminopyrazin-2-yl)piperazine-1-carboxylic acid
CID 141367991
1-[4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171334016
4-amino-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 53143912
1-(4-amino-5-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 170002097
5-bromo-2-chloropyrimidin-4-amine;5-bromo-2-morpholin-4-ylpyrimidin-4-amine;morpholine
CID 159059170
4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118022948
4-(6-amino-3,5-dichloro-2-pyridinyl)piperazine-1-carboxylic acid
CID 123681527
tert-butyl 4-[4-(aminomethylideneamino)-5-bromopyrimidin-2-yl]piperazine-1-carboxylate
CID 122502392

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid (CID 67394845) is 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid is Nc1nc(N2CCN(C(=O)O)CC2)ncc1Br.
What is the InChIKey of 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid?
The InChIKey is NSRMFAJFWNEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O2/c10-6-5-12-8(13-7(6)11)14-1-3-15(4-2-14)9(16)17/h5H,1-4H2,(H,16,17)(H2,11,12,13).
What are the key properties of 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid?
4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid has a molecular weight of 302.13 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-bromopyrimidin-2-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67394845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).