1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol

C12H18N4O4 — CID 114952069

IUPAC1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
SMILESCOc1ncnc(N(C)CC2(O)CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-15(7-12(17)5-3-4-6-12)10-9(16(18)19)11(20-2)14-8-13-10/h8,17H,3-7H2,1-2H3
InChIKeyMBVKMJKERUFEML-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.13
Rot. Bonds5

About 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol

1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol (PubChem CID 114952069) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
PubChem CID114952069
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
SMILESCOc1ncnc(N(C)CC2(O)CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-15(7-12(17)5-3-4-6-12)10-9(16(18)19)11(20-2)14-8-13-10/h8,17H,3-7H2,1-2H3
InChIKeyMBVKMJKERUFEML-UHFFFAOYSA-N
XLogP1.13
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol (CID 114952069) is 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol is COc1ncnc(N(C)CC2(O)CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol?
The InChIKey is MBVKMJKERUFEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15(7-12(17)5-3-4-6-12)10-9(16(18)19)11(20-2)14-8-13-10/h8,17H,3-7H2,1-2H3.
What are the key properties of 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol?
1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 282.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-methoxy-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 114952069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).