dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate

C11H13ClN4O6 — CID 121352108

IUPACdimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
SMILESCOC(=O)CCC(Nc1nc(Cl)ncc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H13ClN4O6/c1-21-8(17)4-3-6(10(18)22-2)14-9-7(16(19)20)5-13-11(12)15-9/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyWPBXOVWJADQNQT-UHFFFAOYSA-N
MW332.70 g/mol
LogP0.94
Rot. Bonds7

About dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate

dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate (PubChem CID 121352108) has the molecular formula C11H13ClN4O6 and a molecular weight of 332.70 g/mol. Its IUPAC name is dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
PubChem CID121352108
Molecular FormulaC11H13ClN4O6
Molecular Weight332.70 g/mol
Exact Mass332.05
IUPAC Namedimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
SMILESCOC(=O)CCC(Nc1nc(Cl)ncc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H13ClN4O6/c1-21-8(17)4-3-6(10(18)22-2)14-9-7(16(19)20)5-13-11(12)15-9/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyWPBXOVWJADQNQT-UHFFFAOYSA-N
XLogP0.94
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 114043204
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
CID 118107020
2-chloro-5-nitro-N-[(1R)-1-(1,3,4-oxadiazol-2-yl)propyl]pyrimidin-4-amine
CID 88591730
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 169193384
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate?
The IUPAC name of dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate (CID 121352108) is dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate?
The canonical SMILES for dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate is COC(=O)CCC(Nc1nc(Cl)ncc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate?
The InChIKey is WPBXOVWJADQNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O6/c1-21-8(17)4-3-6(10(18)22-2)14-9-7(16(19)20)5-13-11(12)15-9/h5-6H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate?
dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate has a molecular weight of 332.70 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate is sourced from PubChem (CID 121352108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).