1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one

C12H13N5O3 — CID 104697265

IUPAC1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
SMILESCCNc1cc(Cn2cc([N+](=O)[O-])cnc2=O)ccn1
InChIInChI=1S/C12H13N5O3/c1-2-13-11-5-9(3-4-14-11)7-16-8-10(17(19)20)6-15-12(16)18/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKeyMDHPDEDSJQPPRZ-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.03
Rot. Bonds5

About 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one

1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one (PubChem CID 104697265) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
PubChem CID104697265
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one
SMILESCCNc1cc(Cn2cc([N+](=O)[O-])cnc2=O)ccn1
InChIInChI=1S/C12H13N5O3/c1-2-13-11-5-9(3-4-14-11)7-16-8-10(17(19)20)6-15-12(16)18/h3-6,8H,2,7H2,1H3,(H,13,14)
InChIKeyMDHPDEDSJQPPRZ-UHFFFAOYSA-N
XLogP1.03
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.03
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-[(2-hydrazinyl-4-pyridinyl)methyl]-5-nitropyrimidin-2-one
CID 104697297
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
1-[(3-amino-5-bromophenyl)methyl]-5-nitropyrimidin-2-one
CID 103350209
4-[(4,5-dimethylimidazol-1-yl)methyl]-N-ethylpyridin-2-amine
CID 62466356
N-ethyl-4-[(2-ethylimidazol-1-yl)methyl]pyridin-2-amine
CID 62465995
1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
3-nitro-1-[[2-(propylamino)-4-pyridinyl]methyl]pyridin-2-one
CID 62464566
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[[2-(ethylamino)-4-pyridinyl]methyl]-4,6-dimethylpyrimidin-2-one
CID 62466498
3-[[2-(ethylamino)-4-pyridinyl]methyl]quinazolin-4-one
CID 62464027
1-[[6-(ethylamino)-3-pyridinyl]methyl]-5-methylpyrimidin-2-one
CID 55162438
N-ethyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]pyridin-2-amine
CID 62471583

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one (CID 104697265) is 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one is CCNc1cc(Cn2cc([N+](=O)[O-])cnc2=O)ccn1.
What is the InChIKey of 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one?
The InChIKey is MDHPDEDSJQPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-13-11-5-9(3-4-14-11)7-16-8-10(17(19)20)6-15-12(16)18/h3-6,8H,2,7H2,1H3,(H,13,14).
What are the key properties of 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one?
1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one has a molecular weight of 275.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethylamino)-4-pyridinyl]methyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 104697265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).