but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide

C23H28FN5O6 — CID 67876937

IUPACbut-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(NCCCN2CCC(Oc3ccc(F)cc3)CC2)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H24FN5O2.C4H4O4/c20-14-2-4-15(5-3-14)27-16-7-12-25(13-8-16)11-1-9-22-19-23-10-6-17(24-19)18(21)26;5-3(6)1-2-4(7)8/h2-6,10,16H,1,7-9,11-13H2,(H2,21,26)(H,22,23,24);1-2H,(H,5,6)(H,7,8)
InChIKeyUBBQUNLUUYWHDB-UHFFFAOYSA-N
MW489.50 g/mol
LogP1.77
Rot. Bonds10

About but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide

but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide (PubChem CID 67876937) has the molecular formula C23H28FN5O6 and a molecular weight of 489.50 g/mol. Its IUPAC name is but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
PubChem CID67876937
Molecular FormulaC23H28FN5O6
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Namebut-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
SMILESNC(=O)c1ccnc(NCCCN2CCC(Oc3ccc(F)cc3)CC2)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H24FN5O2.C4H4O4/c20-14-2-4-15(5-3-14)27-16-7-12-25(13-8-16)11-1-9-22-19-23-10-6-17(24-19)18(21)26;5-3(6)1-2-4(7)8/h2-6,10,16H,1,7-9,11-13H2,(H2,21,26)(H,22,23,24);1-2H,(H,5,6)(H,7,8)
InChIKeyUBBQUNLUUYWHDB-UHFFFAOYSA-N
XLogP1.77
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
The IUPAC name of but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide (CID 67876937) is but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
The canonical SMILES for but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide is NC(=O)c1ccnc(NCCCN2CCC(Oc3ccc(F)cc3)CC2)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
The InChIKey is UBBQUNLUUYWHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2.C4H4O4/c20-14-2-4-15(5-3-14)27-16-7-12-25(13-8-16)11-1-9-22-19-23-10-6-17(24-19)18(21)26;5-3(6)1-2-4(7)8/h2-6,10,16H,1,7-9,11-13H2,(H2,21,26)(H,22,23,24);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide?
but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide has a molecular weight of 489.50 g/mol, XLogP of 1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 67876937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).