2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one

C12H21N5O5 — CID 3527156

IUPAC2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one
SMILESCCOC(CN(C)c1nc(N)n(C)c(=O)c1[N+](=O)[O-])OCC
InChIInChI=1S/C12H21N5O5/c1-5-21-8(22-6-2)7-15(3)10-9(17(19)20)11(18)16(4)12(13)14-10/h8H,5-7H2,1-4H3,(H2,13,14)
InChIKeyHDFQURMRMKQSHG-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.11
Rot. Bonds8

About 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one

2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one (PubChem CID 3527156) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one
PubChem CID3527156
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one
SMILESCCOC(CN(C)c1nc(N)n(C)c(=O)c1[N+](=O)[O-])OCC
InChIInChI=1S/C12H21N5O5/c1-5-21-8(22-6-2)7-15(3)10-9(17(19)20)11(18)16(4)12(13)14-10/h8H,5-7H2,1-4H3,(H2,13,14)
InChIKeyHDFQURMRMKQSHG-UHFFFAOYSA-N
XLogP0.11
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one?
The IUPAC name of 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one (CID 3527156) is 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one?
The canonical SMILES for 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one is CCOC(CN(C)c1nc(N)n(C)c(=O)c1[N+](=O)[O-])OCC.
What is the InChIKey of 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one?
The InChIKey is HDFQURMRMKQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-5-21-8(22-6-2)7-15(3)10-9(17(19)20)11(18)16(4)12(13)14-10/h8H,5-7H2,1-4H3,(H2,13,14).
What are the key properties of 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one?
2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one has a molecular weight of 315.33 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2,2-diethoxyethyl(methyl)amino]-3-methyl-5-nitropyrimidin-4-one is sourced from PubChem (CID 3527156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).