ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

C9H13N5O5 — CID 137048091

IUPACethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O5/c1-3-19-8(16)4(2)11-6-5(14(17)18)7(15)13-9(10)12-6/h4H,3H2,1-2H3,(H4,10,11,12,13,15)/t4-/m0/s1
InChIKeyCMDSZFWHAZICQK-BYPYZUCNSA-N
MW271.23 g/mol
LogP-0.38
Rot. Bonds5

About ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 137048091) has the molecular formula C9H13N5O5 and a molecular weight of 271.23 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID137048091
Molecular FormulaC9H13N5O5
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Nameethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O5/c1-3-19-8(16)4(2)11-6-5(14(17)18)7(15)13-9(10)12-6/h4H,3H2,1-2H3,(H4,10,11,12,13,15)/t4-/m0/s1
InChIKeyCMDSZFWHAZICQK-BYPYZUCNSA-N
XLogP-0.38
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoate
CID 21598499
Ethyl 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetate
CID 21815537
(2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoate
CID 21857985
ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate
CID 135444459
4-(2-methoxyethylamino)-5-nitro-1H-pyrimidin-6-one
CID 135585667
4-(1-methoxypropan-2-ylamino)-5-nitro-1H-pyrimidin-6-one
CID 135709672
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 135740417
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 135740419
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136974867
(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
CID 137048092
(2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
CID 137048093
2-[(2-Amino-1,6-dihydro-5-nitro-6-oxo-4-pyrimidinyl)amino]propanal
CID 165350744

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 137048091) is ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)[C@H](C)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is CMDSZFWHAZICQK-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H13N5O5/c1-3-19-8(16)4(2)11-6-5(14(17)18)7(15)13-9(10)12-6/h4H,3H2,1-2H3,(H4,10,11,12,13,15)/t4-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 271.23 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 137048091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).