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

C9H13N5O5 — CID 135740417

IUPACethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O5/c1-3-19-5(15)4-13(2)7-6(14(17)18)8(16)12-9(10)11-7/h3-4H2,1-2H3,(H3,10,11,12,16)
InChIKeyHCBLLRBGCJDCGP-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.74
Rot. Bonds5

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

ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate (PubChem CID 135740417) has the molecular formula C9H13N5O5 and a molecular weight of 271.23 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
PubChem CID135740417
Molecular FormulaC9H13N5O5
Molecular Weight271.23 g/mol
Exact Mass271.09
IUPAC Nameethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O5/c1-3-19-5(15)4-13(2)7-6(14(17)18)8(16)12-9(10)11-7/h3-4H2,1-2H3,(H3,10,11,12,16)
InChIKeyHCBLLRBGCJDCGP-UHFFFAOYSA-N
XLogP-0.74
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
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

6-Methyl-2-(morpholin-4-yl)-5-nitropyrimidin-4-ol
CID 135491613
2-Amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one
CID 3527156
4-methyl-2-(3-methylmorpholin-4-yl)-5-nitro-1H-pyrimidin-6-one
CID 135767920
6-Methyl-2-[(3S)-3-methyl-4-morpholinyl]-5-nitro-4(3H)-pyrimidinone
CID 136044542
2-Amino-6-(2,2-diethoxyethylamino)-3-methyl-5-nitropyrimidin-4-one
CID 5060466
Ethyl 2-[(2-amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetate
CID 21815537
2-[(2-Amino-1-methyl-5-nitro-6-oxopyrimidin-4-yl)amino]acetic acid
CID 21815541
ethyl 2-[[2-(dimethylamino)-5-nitro-6-oxo-1H-pyrimidin-4-yl]-methylamino]acetate
CID 135444459
4-(2,2-diethoxyethylamino)-2-(dimethylamino)-5-nitro-1H-pyrimidin-6-one
CID 135482014
4-[bis(2-methoxyethyl)amino]-5-nitro-1H-pyrimidin-6-one
CID 135678118
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]acetate
CID 135740419
ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137048091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate (CID 135740417) is ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate is CCOC(=O)CN(C)c1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
The InChIKey is HCBLLRBGCJDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O5/c1-3-19-5(15)4-13(2)7-6(14(17)18)8(16)12-9(10)11-7/h3-4H2,1-2H3,(H3,10,11,12,16).
What are the key properties of ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate?
ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate has a molecular weight of 271.23 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate is sourced from PubChem (CID 135740417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).