2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol

C13H14N4O3 — CID 135818858

IUPAC2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol
SMILESCc1nc(N(C)C)nc(-c2ccccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-12(17(19)20)11(15-13(14-8)16(2)3)9-6-4-5-7-10(9)18/h4-7,18H,1-3H3
InChIKeyUFWCQDCCCBNIJA-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.13
Rot. Bonds3

About 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol

2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol (PubChem CID 135818858) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol.

Molecular Properties

Compound Name2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol
PubChem CID135818858
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol
SMILESCc1nc(N(C)C)nc(-c2ccccc2O)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3/c1-8-12(17(19)20)11(15-13(14-8)16(2)3)9-6-4-5-7-10(9)18/h4-7,18H,1-3H3
InChIKeyUFWCQDCCCBNIJA-UHFFFAOYSA-N
XLogP2.13
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol?
The IUPAC name of 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol (CID 135818858) is 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol.
What is the SMILES notation for 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol?
The canonical SMILES for 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol is Cc1nc(N(C)C)nc(-c2ccccc2O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol?
The InChIKey is UFWCQDCCCBNIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-12(17(19)20)11(15-13(14-8)16(2)3)9-6-4-5-7-10(9)18/h4-7,18H,1-3H3.
What are the key properties of 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol?
2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol has a molecular weight of 274.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-6-methyl-5-nitropyrimidin-4-yl]phenol is sourced from PubChem (CID 135818858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).