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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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).