N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide

C20H18FN5O3S — CID 135705812

IUPACN-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCC1=CC=C(C=C1)C(=O)NC2=C(N=C(NC2=O)SCC(=O)NC3=CC=CC=C3F)N
InChIInChI=1S/C20H18FN5O3S/c1-11-6-8-12(9-7-11)18(28)24-16-17(22)25-20(26-19(16)29)30-10-15(27)23-14-5-3-2-4-13(14)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyKOXKITOGIQABDH-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.20
Rot. Bonds6

About N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide

N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide (PubChem CID 135705812) has the molecular formula C20H18FN5O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide
PubChem CID135705812
Molecular FormulaC20H18FN5O3S
Molecular Weight427.50 g/mol
Exact Mass427.11
IUPAC NameN-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCC1=CC=C(C=C1)C(=O)NC2=C(N=C(NC2=O)SCC(=O)NC3=CC=CC=C3F)N
InChIInChI=1S/C20H18FN5O3S/c1-11-6-8-12(9-7-11)18(28)24-16-17(22)25-20(26-19(16)29)30-10-15(27)23-14-5-3-2-4-13(14)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyKOXKITOGIQABDH-UHFFFAOYSA-N
XLogP2.20
TPSA151.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity749

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Oxo-3-phenyl-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 680931
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
3-[2-{[2-(diethylamino)-2-oxoethyl]thio}-4-oxoquinazolin-3(4H)-yl]-N-(4-fluorobenzyl)propanamide
CID 3245425
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 1379557
N-(2-aminophenyl)-4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 135869606
ProMMP-9 inhibitor-3c
CID 137310420
N-[1-(3-Fluoro-phenylcarbamoyl)-2-(4-methylsulfanyl-phenyl)-vinyl]-4-methyl-benzamide
CID 1904187
Acetamide, 2-((3,4-dihydro-3-(2-methylphenyl)-4-oxo-2-quinazolinyl)thio)-
CID 921905
2-(5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-ylthio)-N-phenylacetamide (4a)
CID 122198604
2-(3-Ethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-phenyl-acetamide
CID 865153

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide?
The IUPAC name of N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide (CID 135705812) is N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide?
The canonical SMILES for N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide is CC1=CC=C(C=C1)C(=O)NC2=C(N=C(NC2=O)SCC(=O)NC3=CC=CC=C3F)N.
What is the InChIKey of N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide?
The InChIKey is KOXKITOGIQABDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-11-6-8-12(9-7-11)18(28)24-16-17(22)25-20(26-19(16)29)30-10-15(27)23-14-5-3-2-4-13(14)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29).
What are the key properties of N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide?
N-(4-amino-2-((2-((2-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide has a molecular weight of 427.50 g/mol, XLogP of 2.20, 6 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-fluorophenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methylbenzamide is sourced from PubChem (CID 135705812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).