6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine

C13H21ClN4O2 — CID 107817575

IUPAC6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCCCCCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H21ClN4O2/c1-10(2)7-5-3-4-6-8-15-13-11(18(19)20)12(14)16-9-17-13/h9-10H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyILMMQQMIAQZBOB-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.06
Rot. Bonds9

About 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine

6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine (PubChem CID 107817575) has the molecular formula C13H21ClN4O2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
PubChem CID107817575
Molecular FormulaC13H21ClN4O2
Molecular Weight300.79 g/mol
Exact Mass300.14
IUPAC Name6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
SMILESCC(C)CCCCCCNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H21ClN4O2/c1-10(2)7-5-3-4-6-8-15-13-11(18(19)20)12(14)16-9-17-13/h9-10H,3-8H2,1-2H3,(H,15,16,17)
InChIKeyILMMQQMIAQZBOB-UHFFFAOYSA-N
XLogP4.06
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-heptan-2-yl-5-nitropyrimidin-4-amine
CID 55035621
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 107870670
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine (CID 107817575) is 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine is CC(C)CCCCCCNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine?
The InChIKey is ILMMQQMIAQZBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2/c1-10(2)7-5-3-4-6-8-15-13-11(18(19)20)12(14)16-9-17-13/h9-10H,3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine has a molecular weight of 300.79 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 107817575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).