N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine

C13H21N5O3 — CID 82458878

IUPACN-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1nc(C2CC2)nc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-4-21-13-10(18(19)20)12(14-7-8-17(2)3)15-11(16-13)9-5-6-9/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyPPNDSYMLGAWXLJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.63
Rot. Bonds8

About N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine

N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 82458878) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
PubChem CID82458878
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC NameN-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
SMILESCCOc1nc(C2CC2)nc(NCCN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-4-21-13-10(18(19)20)12(14-7-8-17(2)3)15-11(16-13)9-5-6-9/h9H,4-8H2,1-3H3,(H,14,15,16)
InChIKeyPPNDSYMLGAWXLJ-UHFFFAOYSA-N
XLogP1.63
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-cyclopropyl-N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82458912
2-cyclohexyl-N-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458455
N-(6-methoxy-2-methyl-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 82454682
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459009
2-cyclohexyl-N-methyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82458454
6-chloro-2-cyclopropyl-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 82459022
N-butan-2-yl-6-butoxy-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82458922
N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82458864
2-cyclohexyl-4-N-[2-(dimethylamino)ethyl]-6-methoxypyrimidine-4,5-diamine
CID 82458475
2-cyclopropyl-6-[2-(dimethylamino)ethoxy]-N-ethyl-5-methylpyrimidin-4-amine
CID 80988193
6-ethoxy-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82454885
2-cyclopropyl-6-ethoxy-4-N-prop-2-enylpyrimidine-4,5-diamine
CID 82456230

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine (CID 82458878) is N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine is CCOc1nc(C2CC2)nc(NCCN(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is PPNDSYMLGAWXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-4-21-13-10(18(19)20)12(14-7-8-17(2)3)15-11(16-13)9-5-6-9/h9H,4-8H2,1-3H3,(H,14,15,16).
What are the key properties of N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine?
N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 295.34 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-6-ethoxy-5-nitropyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 82458878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).