N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide

C8H11N5O3 — CID 135536119

IUPACN,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide
SMILESCc1nc(/N=C/N(C)C)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O3/c1-5-6(13(15)16)7(14)11-8(10-5)9-4-12(2)3/h4H,1-3H3,(H,10,11,14)/b9-4+
InChIKeyJHNLMNSDAFLKIB-RUDMXATFSA-N
MW225.21 g/mol
LogP0.21
Rot. Bonds3

About N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide

N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide (PubChem CID 135536119) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide
PubChem CID135536119
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC NameN,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide
SMILESCc1nc(/N=C/N(C)C)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O3/c1-5-6(13(15)16)7(14)11-8(10-5)9-4-12(2)3/h4H,1-3H3,(H,10,11,14)/b9-4+
InChIKeyJHNLMNSDAFLKIB-RUDMXATFSA-N
XLogP0.21
TPSA104.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide?
The IUPAC name of N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide (CID 135536119) is N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide is Cc1nc(/N=C/N(C)C)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide?
The InChIKey is JHNLMNSDAFLKIB-RUDMXATFSA-N. The full InChI is InChI=1S/C8H11N5O3/c1-5-6(13(15)16)7(14)11-8(10-5)9-4-12(2)3/h4H,1-3H3,(H,10,11,14)/b9-4+.
What are the key properties of N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide?
N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide has a molecular weight of 225.21 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(4-methyl-5-nitro-6-oxo-1H-pyrimidin-2-yl)methanimidamide is sourced from PubChem (CID 135536119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).