methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate

C12H11N5O4 — CID 143893432

IUPACmethyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc([N+](=O)[O-])nc2)nc(N)c1C
InChIInChI=1S/C12H11N5O4/c1-6-9(12(18)21-2)15-11(16-10(6)13)7-3-4-8(14-5-7)17(19)20/h3-5H,1-2H3,(H2,13,15,16)
InChIKeyMOVHBBIRFGRLBI-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.12
Rot. Bonds3

About methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate

methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate (PubChem CID 143893432) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate
PubChem CID143893432
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Namemethyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc([N+](=O)[O-])nc2)nc(N)c1C
InChIInChI=1S/C12H11N5O4/c1-6-9(12(18)21-2)15-11(16-10(6)13)7-3-4-8(14-5-7)17(19)20/h3-5H,1-2H3,(H2,13,15,16)
InChIKeyMOVHBBIRFGRLBI-UHFFFAOYSA-N
XLogP1.12
TPSA134.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
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

methyl 6-amino-2-(4-bromophenyl)-5-methylpyrimidine-4-carboxylate
CID 163934014
methyl 6-amino-2-(4-bromophenyl)-5-hydroxypyrimidine-4-carboxylate
CID 137484732
methyl 2,6-bis(4-methoxyphenyl)-5-methylpyrimidine-4-carboxylate
CID 90960617
methyl 6-amino-5-chloro-2-(2-methoxypyrimidin-5-yl)pyrimidine-4-carboxylate
CID 67221322
methyl 3-chloro-6-nitropyridine-2-carboxylate
CID 130837719
methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 118419661
methyl 4-(1-methyl-5-nitroimidazol-2-yl)benzoate
CID 23275075
methyl 6-amino-5-chloro-2-(4-methylphenyl)pyrimidine-4-carboxylate;methyl 2,5-dichloro-6-methylpyrimidine-4-carboxylate
CID 157406349
methyl 3-amino-6-(6-fluoro-3-pyridinyl)pyrazine-2-carboxylate
CID 171524881
ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate
CID 139893315
methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate
CID 66778193
N-methyl-4-[(6-nitro-3-pyridinyl)oxy]benzamide
CID 59686993

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate (CID 143893432) is methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc([N+](=O)[O-])nc2)nc(N)c1C.
What is the InChIKey of methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate?
The InChIKey is MOVHBBIRFGRLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-6-9(12(18)21-2)15-11(16-10(6)13)7-3-4-8(14-5-7)17(19)20/h3-5H,1-2H3,(H2,13,15,16).
What are the key properties of methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate?
methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-methyl-2-(6-nitro-3-pyridinyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 143893432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).