6-heptoxy-N-methyl-5-nitropyrimidin-4-amine

C12H20N4O3 — CID 80861777

IUPAC6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
SMILESCCCCCCCOc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-3-4-5-6-7-8-19-12-10(16(17)18)11(13-2)14-9-15-12/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyNYHAXWCEHOJWQV-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.78
Rot. Bonds9

About 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine

6-heptoxy-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 80861777) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
PubChem CID80861777
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
SMILESCCCCCCCOc1ncnc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O3/c1-3-4-5-6-7-8-19-12-10(16(17)18)11(13-2)14-9-15-12/h9H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyNYHAXWCEHOJWQV-UHFFFAOYSA-N
XLogP2.78
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
4-chloro-6-heptoxy-5-nitropyrimidine
CID 62101502
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-heptoxy-N-methyl-5-propylpyrimidin-4-amine
CID 80861395
N-methyl-6-[(2-methylpropan-2-yl)oxy]-5-nitropyrimidin-4-amine
CID 80861886
6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 82454654
4-N-(2,2-dimethylheptyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80839033
6-butoxy-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 82454641
6-(2-ethoxyethoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80858662

Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine (CID 80861777) is 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine is CCCCCCCOc1ncnc(NC)c1[N+](=O)[O-].
What is the InChIKey of 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is NYHAXWCEHOJWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-4-5-6-7-8-19-12-10(16(17)18)11(13-2)14-9-15-12/h9H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine?
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 268.32 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80861777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).