2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide

C21H17FN4O3 — CID 89422459

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CC3OC3C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H17FN4O3/c22-13-3-7-15(8-4-13)28-14-5-1-12(2-6-14)21-24-16(20(23)27)9-19(25-21)26-10-17-18(11-26)29-17/h1-9,17-18H,10-11H2,(H2,23,27)
InChIKeyKJSYJYIWCWLJPT-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.76
Rot. Bonds5

About 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide (PubChem CID 89422459) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide
PubChem CID89422459
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CC3OC3C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H17FN4O3/c22-13-3-7-15(8-4-13)28-14-5-1-12(2-6-14)21-24-16(20(23)27)9-19(25-21)26-10-17-18(11-26)29-17/h1-9,17-18H,10-11H2,(H2,23,27)
InChIKeyKJSYJYIWCWLJPT-UHFFFAOYSA-N
XLogP2.76
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283242
2-[4-(4-fluorophenoxy)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 134478391
6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283733
1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide
CID 71290086
6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 89422524
6-[(1R)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71571985
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide
CID 163698421
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
4-chloro-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 66806391
2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158396406

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide (CID 89422459) is 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide is NC(=O)c1cc(N2CC3OC3C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide?
The InChIKey is KJSYJYIWCWLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c22-13-3-7-15(8-4-13)28-14-5-1-12(2-6-14)21-24-16(20(23)27)9-19(25-21)26-10-17-18(11-26)29-17/h1-9,17-18H,10-11H2,(H2,23,27).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 89422459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).