1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine

C18H22FN5O3 — CID 133343808

IUPAC1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
SMILESCCc1cc(N2CCC(Nc3cc(OC)cc(F)c3[N+](=O)[O-])CC2)ncn1
InChIInChI=1S/C18H22FN5O3/c1-3-12-8-17(21-11-20-12)23-6-4-13(5-7-23)22-16-10-14(27-2)9-15(19)18(16)24(25)26/h8-11,13,22H,3-7H2,1-2H3
InChIKeyFRYAPMKOHNKKNM-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.18
Rot. Bonds6

About 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine

1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine (PubChem CID 133343808) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
PubChem CID133343808
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
SMILESCCc1cc(N2CCC(Nc3cc(OC)cc(F)c3[N+](=O)[O-])CC2)ncn1
InChIInChI=1S/C18H22FN5O3/c1-3-12-8-17(21-11-20-12)23-6-4-13(5-7-23)22-16-10-14(27-2)9-15(19)18(16)24(25)26/h8-11,13,22H,3-7H2,1-2H3
InChIKeyFRYAPMKOHNKKNM-UHFFFAOYSA-N
XLogP3.18
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine (CID 133343808) is 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine is CCc1cc(N2CCC(Nc3cc(OC)cc(F)c3[N+](=O)[O-])CC2)ncn1.
What is the InChIKey of 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
The InChIKey is FRYAPMKOHNKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-3-12-8-17(21-11-20-12)23-6-4-13(5-7-23)22-16-10-14(27-2)9-15(19)18(16)24(25)26/h8-11,13,22H,3-7H2,1-2H3.
What are the key properties of 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine?
1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine has a molecular weight of 375.40 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 133343808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).