1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one

C10H14N4O3 — CID 104697257

IUPAC1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
SMILESO=c1ncc([N+](=O)[O-])cn1CCCNC1CC1
InChIInChI=1S/C10H14N4O3/c15-10-12-6-9(14(16)17)7-13(10)5-1-4-11-8-2-3-8/h6-8,11H,1-5H2
InChIKeyPQCJQCUKQHHZNB-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.29
Rot. Bonds6

About 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one

1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one (PubChem CID 104697257) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
PubChem CID104697257
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one
SMILESO=c1ncc([N+](=O)[O-])cn1CCCNC1CC1
InChIInChI=1S/C10H14N4O3/c15-10-12-6-9(14(16)17)7-13(10)5-1-4-11-8-2-3-8/h6-8,11H,1-5H2
InChIKeyPQCJQCUKQHHZNB-UHFFFAOYSA-N
XLogP0.29
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-(dicyclopropylmethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697357
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-[4-(2-methylpropylamino)butyl]-5-nitropyrimidin-2-one
CID 104697363
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
N-[3-(4-nitroimidazol-1-yl)propyl]cyclopropanamine
CID 61387437
3-bromo-1-[2-(cyclopropylamino)ethyl]-5-nitropyridin-2-one
CID 113420334
1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
CID 113448972
1-[2-(2-fluoroanilino)ethyl]-5-nitropyrimidin-2-one
CID 104697317
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one (CID 104697257) is 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one is O=c1ncc([N+](=O)[O-])cn1CCCNC1CC1.
What is the InChIKey of 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one?
The InChIKey is PQCJQCUKQHHZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c15-10-12-6-9(14(16)17)7-13(10)5-1-4-11-8-2-3-8/h6-8,11H,1-5H2.
What are the key properties of 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one?
1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one has a molecular weight of 238.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylamino)propyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).