4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one

C14H16N4O3 — CID 107351704

IUPAC4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
SMILESCNc1c(Cn2c(C)cc(C)nc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-9-7-10(2)17(14(19)16-9)8-11-5-4-6-12(18(20)21)13(11)15-3/h4-7,15H,8H2,1-3H3
InChIKeyJUFXLKSIZHQBGV-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.86
Rot. Bonds4

About 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one

4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one (PubChem CID 107351704) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
PubChem CID107351704
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
SMILESCNc1c(Cn2c(C)cc(C)nc2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-9-7-10(2)17(14(19)16-9)8-11-5-4-6-12(18(20)21)13(11)15-3/h4-7,15H,8H2,1-3H3
InChIKeyJUFXLKSIZHQBGV-UHFFFAOYSA-N
XLogP1.86
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.86
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

5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
CID 107351893
4-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyridin-2-one
CID 107351884
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one (CID 107351704) is 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one is CNc1c(Cn2c(C)cc(C)nc2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
The InChIKey is JUFXLKSIZHQBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-7-10(2)17(14(19)16-9)8-11-5-4-6-12(18(20)21)13(11)15-3/h4-7,15H,8H2,1-3H3.
What are the key properties of 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one?
4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one has a molecular weight of 288.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one is sourced from PubChem (CID 107351704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).