N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

C16H18FN5O4S — CID 135521429

IUPACN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOCCNC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C16H18FN5O4S/c1-26-7-6-19-11(23)8-27-16-21-13(18)12(15(25)22-16)20-14(24)9-4-2-3-5-10(9)17/h2-5H,6-8H2,1H3,(H,19,23)(H,20,24)(H3,18,21,22,25)
InChIKeyZABDDRPFZOMVHC-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.60
Rot. Bonds8

About N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135521429) has the molecular formula C16H18FN5O4S and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135521429
Molecular FormulaC16H18FN5O4S
Molecular Weight395.42 g/mol
Exact Mass395.11
IUPAC NameN-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOCCNC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C16H18FN5O4S/c1-26-7-6-19-11(23)8-27-16-21-13(18)12(15(25)22-16)20-14(24)9-4-2-3-5-10(9)17/h2-5H,6-8H2,1H3,(H,19,23)(H,20,24)(H3,18,21,22,25)
InChIKeyZABDDRPFZOMVHC-UHFFFAOYSA-N
XLogP0.60
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 745463
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 892629
N-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-1-methyl-2-oxoethyl]-4-fluorobenzamide
CID 3827619
N-[1-(4,5-Dihydro-thiazol-2-ylcarbamoyl)-2-methyl-propyl]-benzamide
CID 2942103
N-(4-amino-2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-chlorobenzamide
CID 135521506
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135541113
2-((4-Amino-5-(2-fluorobenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetic acid
CID 135541127
N-(4-amino-2-((2-(tert-butylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135541130
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-[(4-methylphenyl)formamido]acetate
CID 16026772
N-(4-amino-2-((2-(benzylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521480
N-(4-amino-6-oxo-2-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135700670
N-[(2S)-1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 2115790

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135521429) is N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is COCCNC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is ZABDDRPFZOMVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O4S/c1-26-7-6-19-11(23)8-27-16-21-13(18)12(15(25)22-16)20-14(24)9-4-2-3-5-10(9)17/h2-5H,6-8H2,1H3,(H,19,23)(H,20,24)(H3,18,21,22,25).
What are the key properties of N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 395.42 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135521429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).