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

C17H20FN5O3S — CID 135541130

IUPACN-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCC(C)(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H20FN5O3S/c1-17(2,3)23-11(24)8-27-16-21-13(19)12(15(26)22-16)20-14(25)9-6-4-5-7-10(9)18/h4-7H,8H2,1-3H3,(H,20,25)(H,23,24)(H3,19,21,22,26)
InChIKeyOPBZPLRDHLSOTK-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.75
Rot. Bonds5

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

N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135541130) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135541130
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC NameN-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCC(C)(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C17H20FN5O3S/c1-17(2,3)23-11(24)8-27-16-21-13(19)12(15(26)22-16)20-14(25)9-6-4-5-7-10(9)18/h4-7H,8H2,1-3H3,(H,20,25)(H,23,24)(H3,19,21,22,26)
InChIKeyOPBZPLRDHLSOTK-UHFFFAOYSA-N
XLogP1.75
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-{2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetyl}benzamide
CID 135413606
N-(4-amino-2-((2-((2-methoxyethyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521429
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-[6-amino-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705880
4-fluoro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2239640
N-(4-amino-2-((2-(benzylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521480

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135541130) is N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is CC(C)(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is OPBZPLRDHLSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c1-17(2,3)23-11(24)8-27-16-21-13(19)12(15(26)22-16)20-14(25)9-6-4-5-7-10(9)18/h4-7H,8H2,1-3H3,(H,20,25)(H,23,24)(H3,19,21,22,26).
What are the key properties of N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 393.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135541130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).