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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Related Compounds

2-[(4-fluorophenoxy)methyl]-6-oxo-N-(2-oxopiperidin-3-yl)-1H-pyrimidine-5-carboxamide
CID 70753750
2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168297
2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
CID 42216036
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
CID 70748741
1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
3-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-2-one
CID 62093953
2-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 47478270
2-amino-5-fluoro-N-(2-oxoazepan-3-yl)benzamide
CID 43704077
2,3-dihydroxy-N-(2-oxopiperidin-3-yl)benzamide
CID 114344266
5-[(2,4-difluorophenoxy)methyl]-N-[(3R)-2-oxopiperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 95223634
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-oxopiperidin-3-yl)benzamide
CID 62092644
2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide
CID 95202945

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).