5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione

C13H14N4O5 — CID 166001784

IUPAC5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione
SMILESCn1c(Oc2ccccc2[N+](=O)[O-])c(CN)c(=O)n(C)c1=O
InChIInChI=1S/C13H14N4O5/c1-15-11(18)8(7-14)12(16(2)13(15)19)22-10-6-4-3-5-9(10)17(20)21/h3-6H,7,14H2,1-2H3
InChIKeySBAZNOPXIIGOAH-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.24
Rot. Bonds4

About 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione

5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione (PubChem CID 166001784) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione
PubChem CID166001784
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione
SMILESCn1c(Oc2ccccc2[N+](=O)[O-])c(CN)c(=O)n(C)c1=O
InChIInChI=1S/C13H14N4O5/c1-15-11(18)8(7-14)12(16(2)13(15)19)22-10-6-4-3-5-9(10)17(20)21/h3-6H,7,14H2,1-2H3
InChIKeySBAZNOPXIIGOAH-UHFFFAOYSA-N
XLogP0.24
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile
CID 24605587
ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
2-(2-nitrophenoxy)benzoic acid
CID 19922477
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
methyl (2S)-2-(3-methyl-5-nitro-2,4-dioxopyrimidin-1-yl)-3-phenylpropanoate
CID 102353220
4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
CID 75484418
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
1-iodo-2-(2-nitrophenoxy)naphthalene
CID 71623706

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione?
The IUPAC name of 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione (CID 166001784) is 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione?
The canonical SMILES for 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione is Cn1c(Oc2ccccc2[N+](=O)[O-])c(CN)c(=O)n(C)c1=O.
What is the InChIKey of 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione?
The InChIKey is SBAZNOPXIIGOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-15-11(18)8(7-14)12(16(2)13(15)19)22-10-6-4-3-5-9(10)17(20)21/h3-6H,7,14H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione?
5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione has a molecular weight of 306.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1,3-dimethyl-6-(2-nitrophenoxy)pyrimidine-2,4-dione is sourced from PubChem (CID 166001784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).