1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one

C13H18N4O3 — CID 104697357

IUPAC1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
SMILESO=c1ncc([N+](=O)[O-])cn1CCNC(C1CC1)C1CC1
InChIInChI=1S/C13H18N4O3/c18-13-15-7-11(17(19)20)8-16(13)6-5-14-12(9-1-2-9)10-3-4-10/h7-10,12,14H,1-6H2
InChIKeySQIAFFMHMMWCOZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.93
Rot. Bonds7

About 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one

1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one (PubChem CID 104697357) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
PubChem CID104697357
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
SMILESO=c1ncc([N+](=O)[O-])cn1CCNC(C1CC1)C1CC1
InChIInChI=1S/C13H18N4O3/c18-13-15-7-11(17(19)20)8-16(13)6-5-14-12(9-1-2-9)10-3-4-10/h7-10,12,14H,1-6H2
InChIKeySQIAFFMHMMWCOZ-UHFFFAOYSA-N
XLogP0.93
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one (CID 104697357) is 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one is O=c1ncc([N+](=O)[O-])cn1CCNC(C1CC1)C1CC1.
What is the InChIKey of 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one?
The InChIKey is SQIAFFMHMMWCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-13-15-7-11(17(19)20)8-16(13)6-5-14-12(9-1-2-9)10-3-4-10/h7-10,12,14H,1-6H2.
What are the key properties of 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one?
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one has a molecular weight of 278.31 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).