2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide

C17H17FN4O4 — CID 97136842

IUPAC2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CCCNC1=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C17H17FN4O4/c18-10-3-5-11(6-4-10)26-9-14-20-8-12(16(24)22-14)15(23)21-13-2-1-7-19-17(13)25/h3-6,8,13H,1-2,7,9H2,(H,19,25)(H,21,23)(H,20,22,24)/t13-/m0/s1
InChIKeyWJQLPALBQRXHCU-ZDUSSCGKSA-N
MW360.35 g/mol
LogP0.50
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide

2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide (PubChem CID 97136842) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide
PubChem CID97136842
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide
SMILESO=C(N[C@H]1CCCNC1=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C17H17FN4O4/c18-10-3-5-11(6-4-10)26-9-14-20-8-12(16(24)22-14)15(23)21-13-2-1-7-19-17(13)25/h3-6,8,13H,1-2,7,9H2,(H,19,25)(H,21,23)(H,20,22,24)/t13-/m0/s1
InChIKeyWJQLPALBQRXHCU-ZDUSSCGKSA-N
XLogP0.50
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide (CID 97136842) is 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide is O=C(N[C@H]1CCCNC1=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide?
The InChIKey is WJQLPALBQRXHCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN4O4/c18-10-3-5-11(6-4-10)26-9-14-20-8-12(16(24)22-14)15(23)21-13-2-1-7-19-17(13)25/h3-6,8,13H,1-2,7,9H2,(H,19,25)(H,21,23)(H,20,22,24)/t13-/m0/s1.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide?
2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide has a molecular weight of 360.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 97136842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).