1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine

C11H17N5O3 — CID 116653219

IUPAC1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine
SMILESCOc1ncnc(N(C)C(CN)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c1-15(8(5-12)7-3-4-7)10-9(16(17)18)11(19-2)14-6-13-10/h6-8H,3-5,12H2,1-2H3
InChIKeyPLMZPDSXEGTYRW-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.57
Rot. Bonds6

About 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine

1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine (PubChem CID 116653219) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine
PubChem CID116653219
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine
SMILESCOc1ncnc(N(C)C(CN)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O3/c1-15(8(5-12)7-3-4-7)10-9(16(17)18)11(19-2)14-6-13-10/h6-8H,3-5,12H2,1-2H3
InChIKeyPLMZPDSXEGTYRW-UHFFFAOYSA-N
XLogP0.57
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.57
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

1-cyclopropyl-N-(3-methoxy-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653231
N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine
CID 107174257
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653377
1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114952069
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
1-cyclopropyl-N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N-methylethane-1,2-diamine
CID 116653456
3-[(2-amino-1-cyclopropylethyl)-methylamino]pyrazine-2-carboxamide
CID 116653439
1-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
1-cyclopropyl-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-N-methylethane-1,2-diamine
CID 116653264
1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine
CID 116653510
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653213

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine (CID 116653219) is 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine is COc1ncnc(N(C)C(CN)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine?
The InChIKey is PLMZPDSXEGTYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-15(8(5-12)7-3-4-7)10-9(16(17)18)11(19-2)14-6-13-10/h6-8H,3-5,12H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine?
1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine has a molecular weight of 267.29 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 116653219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).