1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea

C17H20N6O4 — CID 174514848

IUPAC1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
SMILESCN1CCC(NC(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)CC1
InChIInChI=1S/C17H20N6O4/c1-22-8-6-12(7-9-22)20-17(24)21-15-10-16(19-11-18-15)27-14-4-2-13(3-5-14)23(25)26/h2-5,10-12H,6-9H2,1H3,(H2,18,19,20,21,24)
InChIKeyXXRFLYHLKXJLKL-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.39
Rot. Bonds5

About 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea

1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea (PubChem CID 174514848) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
PubChem CID174514848
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
SMILESCN1CCC(NC(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)CC1
InChIInChI=1S/C17H20N6O4/c1-22-8-6-12(7-9-22)20-17(24)21-15-10-16(19-11-18-15)27-14-4-2-13(3-5-14)23(25)26/h2-5,10-12H,6-9H2,1H3,(H2,18,19,20,21,24)
InChIKeyXXRFLYHLKXJLKL-UHFFFAOYSA-N
XLogP2.39
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea (CID 174514848) is 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea is CN1CCC(NC(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3)ncn2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea?
The InChIKey is XXRFLYHLKXJLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-22-8-6-12(7-9-22)20-17(24)21-15-10-16(19-11-18-15)27-14-4-2-13(3-5-14)23(25)26/h2-5,10-12H,6-9H2,1H3,(H2,18,19,20,21,24).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea?
1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea has a molecular weight of 372.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea is sourced from PubChem (CID 174514848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).