1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide

C19H24FN5O2 — CID 134795932

IUPAC1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
SMILESCOCCCNC(=O)C1CCCN1c1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C19H24FN5O2/c1-27-13-5-10-21-18(26)16-8-4-12-25(16)19-22-11-9-17(24-19)23-15-7-3-2-6-14(15)20/h2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyDFBPMACVIWPGOJ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.48
Rot. Bonds8

About 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide

1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide (PubChem CID 134795932) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
PubChem CID134795932
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Name1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
SMILESCOCCCNC(=O)C1CCCN1c1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C19H24FN5O2/c1-27-13-5-10-21-18(26)16-8-4-12-25(16)19-22-11-9-17(24-19)23-15-7-3-2-6-14(15)20/h2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyDFBPMACVIWPGOJ-UHFFFAOYSA-N
XLogP2.48
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide (CID 134795932) is 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide is COCCCNC(=O)C1CCCN1c1nccc(Nc2ccccc2F)n1.
What is the InChIKey of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is DFBPMACVIWPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-27-13-5-10-21-18(26)16-8-4-12-25(16)19-22-11-9-17(24-19)23-15-7-3-2-6-14(15)20/h2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134795932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).