N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide

C16H18FN5O3S — CID 135521539

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCC(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C16H18FN5O3S/c1-8(2)19-11(23)7-26-16-21-13(18)12(15(25)22-16)20-14(24)9-5-3-4-6-10(9)17/h3-6,8H,7H2,1-2H3,(H,19,23)(H,20,24)(H3,18,21,22,25)
InChIKeyKESPYEMSFDGDEB-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.36
Rot. Bonds6

About N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135521539) has the molecular formula C16H18FN5O3S and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135521539
Molecular FormulaC16H18FN5O3S
Molecular Weight379.42 g/mol
Exact Mass379.11
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCC(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1
InChIInChI=1S/C16H18FN5O3S/c1-8(2)19-11(23)7-26-16-21-13(18)12(15(25)22-16)20-14(24)9-5-3-4-6-10(9)17/h3-6,8H,7H2,1-2H3,(H,19,23)(H,20,24)(H3,18,21,22,25)
InChIKeyKESPYEMSFDGDEB-UHFFFAOYSA-N
XLogP1.36
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide with MolForge

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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
4-tert-butyl-N-[1-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2936726
N-[1-(4,5-Dihydro-thiazol-2-ylcarbamoyl)-2-methyl-propyl]-benzamide
CID 2942103
2-({3-[2-(acetylamino)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}thio)-N-cyclohexylacetamide
CID 4605485
2-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4880188
2-(5-Benzyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-N-cyclopentyl-acetamide
CID 135410547
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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135521539) is N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide is CC(C)NC(=O)CSc1nc(N)c(NC(=O)c2ccccc2F)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is KESPYEMSFDGDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O3S/c1-8(2)19-11(23)7-26-16-21-13(18)12(15(25)22-16)20-14(24)9-5-3-4-6-10(9)17/h3-6,8H,7H2,1-2H3,(H,19,23)(H,20,24)(H3,18,21,22,25).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 379.42 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135521539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).