2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one

C11H11N5O3 — CID 136650976

IUPAC2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
SMILESCN(c1ccccc1)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c1-15(7-5-3-2-4-6-7)9-8(16(18)19)10(17)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,17)
InChIKeyCSLAJVKFGBBHJI-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.03
Rot. Bonds3

About 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one

2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 136650976) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
PubChem CID136650976
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
SMILESCN(c1ccccc1)c1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c1-15(7-5-3-2-4-6-7)9-8(16(18)19)10(17)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,17)
InChIKeyCSLAJVKFGBBHJI-UHFFFAOYSA-N
XLogP1.03
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 3122465
6-ethyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 68895396
2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 23938396
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
2-chloro-N-methyl-5-nitro-N-phenyl-6-(2-phenylethenyl)pyrimidin-4-amine
CID 3090149
[(Z)-1-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propan-2-ylideneamino]urea
CID 137048086
2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 4298093
2-N-cyclohexyl-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 4644268
6-(N-methylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403394
2-chloro-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 40517396
N-methyl-4-nitro-N-phenylaniline
CID 11287619
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one (CID 136650976) is 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one is CN(c1ccccc1)c1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is CSLAJVKFGBBHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-15(7-5-3-2-4-6-7)9-8(16(18)19)10(17)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,17).
What are the key properties of 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one?
2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 261.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 136650976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).