5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one

C13H14N4O3 — CID 107351893

IUPAC5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
SMILESCNc1c(Cn2cc(C)cnc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-9-6-15-13(18)16(7-9)8-10-4-3-5-11(17(19)20)12(10)14-2/h3-7,14H,8H2,1-2H3
InChIKeyBTXFRNOSIHHIHT-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.55
Rot. Bonds4

About 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one

5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one (PubChem CID 107351893) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
PubChem CID107351893
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
SMILESCNc1c(Cn2cc(C)cnc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-9-6-15-13(18)16(7-9)8-10-4-3-5-11(17(19)20)12(10)14-2/h3-7,14H,8H2,1-2H3
InChIKeyBTXFRNOSIHHIHT-UHFFFAOYSA-N
XLogP1.55
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.55
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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Related Compounds

4-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyridin-2-one
CID 107351884
4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
CID 107351704
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
5-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-one
CID 70330688
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63205796
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
The IUPAC name of 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one (CID 107351893) is 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
The canonical SMILES for 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one is CNc1c(Cn2cc(C)cnc2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
The InChIKey is BTXFRNOSIHHIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-6-15-13(18)16(7-9)8-10-4-3-5-11(17(19)20)12(10)14-2/h3-7,14H,8H2,1-2H3.
What are the key properties of 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one has a molecular weight of 274.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 107351893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).