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

C20H18FN5O3S — CID 135521480

IUPACN-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18FN5O3S/c21-14-9-5-4-8-13(14)18(28)24-16-17(22)25-20(26-19(16)29)30-11-15(27)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyAYTWMNHMZOPPFD-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.15
Rot. Bonds7

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

N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135521480) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135521480
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C20H18FN5O3S/c21-14-9-5-4-8-13(14)18(28)24-16-17(22)25-20(26-19(16)29)30-11-15(27)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyAYTWMNHMZOPPFD-UHFFFAOYSA-N
XLogP2.15
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.15
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
3-[2-{[2-(diethylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(4-fluorobenzyl)propanamide
CID 3245425
N-[1-(4,5-Dihydro-thiazol-2-ylcarbamoyl)-2-methyl-propyl]-benzamide
CID 2942103
2-benzoyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2997722
N-{2-[2-[(2-fluorobenzyl)thio]-4-oxoquinazolin-3(4H)-yl]ethyl}acetamide
CID 3237219
N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 3309479
2-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4880188
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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135521480) is N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is Nc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is AYTWMNHMZOPPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-14-9-5-4-8-13(14)18(28)24-16-17(22)25-20(26-19(16)29)30-11-15(27)23-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29).
What are the key properties of N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 427.46 g/mol, XLogP of 2.15, 7 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-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135521480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).