ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate

C17H21N5O5 — CID 135440348

IUPACethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
SMILESCCOC(=O)c1ccc(CCC(C[N+](=O)[O-])c2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C17H21N5O5/c1-2-27-16(24)11-6-3-10(4-7-11)5-8-12(9-22(25)26)13-14(18)20-17(19)21-15(13)23/h3-4,6-7,12H,2,5,8-9H2,1H3,(H5,18,19,20,21,23)
InChIKeyACCKNCOTHFSBAG-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.10
Rot. Bonds8

About ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate (PubChem CID 135440348) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
PubChem CID135440348
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Nameethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate
SMILESCCOC(=O)c1ccc(CCC(C[N+](=O)[O-])c2c(N)nc(N)[nH]c2=O)cc1
InChIInChI=1S/C17H21N5O5/c1-2-27-16(24)11-6-3-10(4-7-11)5-8-12(9-22(25)26)13-14(18)20-17(19)21-15(13)23/h3-4,6-7,12H,2,5,8-9H2,1H3,(H5,18,19,20,21,23)
InChIKeyACCKNCOTHFSBAG-UHFFFAOYSA-N
XLogP1.10
TPSA167.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.10
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

ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4,4-diethoxybutyl]benzoate
CID 135548178
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)pent-4-enyl]benzoate
CID 135426807
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
CID 135976864
4-[1-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoic acid
CID 135710988
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate?
The IUPAC name of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate (CID 135440348) is ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate?
The canonical SMILES for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate is CCOC(=O)c1ccc(CCC(C[N+](=O)[O-])c2c(N)nc(N)[nH]c2=O)cc1.
What is the InChIKey of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate?
The InChIKey is ACCKNCOTHFSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-2-27-16(24)11-6-3-10(4-7-11)5-8-12(9-22(25)26)13-14(18)20-17(19)21-15(13)23/h3-4,6-7,12H,2,5,8-9H2,1H3,(H5,18,19,20,21,23).
What are the key properties of ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate?
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate has a molecular weight of 375.39 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-4-nitrobutyl]benzoate is sourced from PubChem (CID 135440348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).