2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride

C7H11Cl3N4O3 — CID 138987687

IUPAC2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.Nc1nc(Cl)c(CC(N)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C7H9ClN4O3.2ClH/c8-4-2(1-3(9)6(14)15)5(13)12-7(10)11-4;;/h3H,1,9H2,(H,14,15)(H3,10,11,12,13);2*1H
InChIKeyONINHTMMBWDJOX-UHFFFAOYSA-N
MW305.55 g/mol
LogP-0.20
Rot. Bonds3

About 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride

2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride (PubChem CID 138987687) has the molecular formula C7H11Cl3N4O3 and a molecular weight of 305.55 g/mol. Its IUPAC name is 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride
PubChem CID138987687
Molecular FormulaC7H11Cl3N4O3
Molecular Weight305.55 g/mol
Exact Mass303.99
IUPAC Name2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.Nc1nc(Cl)c(CC(N)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C7H9ClN4O3.2ClH/c8-4-2(1-3(9)6(14)15)5(13)12-7(10)11-4;;/h3H,1,9H2,(H,14,15)(H3,10,11,12,13);2*1H
InChIKeyONINHTMMBWDJOX-UHFFFAOYSA-N
XLogP-0.20
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.55
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(8-chloro-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84640250
2-amino-3-(2,4-dichloro-1,3-thiazol-5-yl)propanoic acid
CID 126971238
(2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrochloride
CID 172652677
2-amino-3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 174877526
5-(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-2-hydroxypentanoic acid
CID 13268987
N-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 135454048
2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 155776253
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid;hydrate
CID 53393722
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
(2S)-2-amino-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 57367788
2-amino-3-(6-oxo-1H-pyrimidin-5-yl)propanoic acid;hydrochloride
CID 138991408
2-amino-3-(4-chloro-2,5-dimethylthiophen-3-yl)propanoic acid
CID 84697288

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride (CID 138987687) is 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride is Cl.Cl.Nc1nc(Cl)c(CC(N)C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride?
The InChIKey is ONINHTMMBWDJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O3.2ClH/c8-4-2(1-3(9)6(14)15)5(13)12-7(10)11-4;;/h3H,1,9H2,(H,14,15)(H3,10,11,12,13);2*1H.
What are the key properties of 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride?
2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride has a molecular weight of 305.55 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-amino-4-chloro-6-oxo-1H-pyrimidin-5-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 138987687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).