6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine

C11H17ClN4O3 — CID 55035765

IUPAC6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
SMILESCOCCN(CC(C)C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O3/c1-8(2)6-15(4-5-19-3)11-9(16(17)18)10(12)13-7-14-11/h7-8H,4-6H2,1-3H3
InChIKeyXYVDWLAWFPDSRF-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.15
Rot. Bonds7

About 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine

6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 55035765) has the molecular formula C11H17ClN4O3 and a molecular weight of 288.74 g/mol. Its IUPAC name is 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
PubChem CID55035765
Molecular FormulaC11H17ClN4O3
Molecular Weight288.74 g/mol
Exact Mass288.10
IUPAC Name6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
SMILESCOCCN(CC(C)C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O3/c1-8(2)6-15(4-5-19-3)11-9(16(17)18)10(12)13-7-14-11/h7-8H,4-6H2,1-3H3
InChIKeyXYVDWLAWFPDSRF-UHFFFAOYSA-N
XLogP2.15
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
6-chloro-N,N-bis(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 107870670
4-N,4-N-bis(2-methoxyethyl)-6-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 23488871
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
CID 104838908
6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23493662
N-butyl-6-chloro-N-ethyl-5-nitropyrimidin-4-amine
CID 62101508
4-N,4-N-bis(2-methoxyethyl)-6-N-methyl-6-N-(1-methylpiperidin-4-yl)-5-nitropyrimidine-4,6-diamine
CID 23493746
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 169171407
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine (CID 55035765) is 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine is COCCN(CC(C)C)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is XYVDWLAWFPDSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O3/c1-8(2)6-15(4-5-19-3)11-9(16(17)18)10(12)13-7-14-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 288.74 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 55035765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).