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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Related Compounds

tert-butyl N-[[6-(4-nitrophenoxy)pyrimidin-4-yl]amino]carbamate
CID 174638981
N-(3-methoxyphenyl)-6-(4-nitrophenoxy)pyrimidin-4-amine
CID 57431458
N-(1-methylpiperidin-4-yl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500840
3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
CID 23153022
N-[6-(4-amino-3-methylphenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 90020675
(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 91301177
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-cyclopropyl-1-(1-methylpiperidin-4-yl)urea
CID 23153151
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
CID 90543897
1-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 56824217
4-N-(1-methylpiperidin-4-yl)-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 174347191
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
1-(5-methyl-1,2-oxazol-3-yl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 49470876

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).