N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

C24H24FN5O3 — CID 67318480

IUPACN-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N2Cc3ccccc3C2)c1=O
InChIInChI=1S/C24H24FN5O3/c1-15(26-2)23(32)28-20-11-27-22(16-7-9-19(25)10-8-16)30(24(20)33)14-21(31)29-12-17-5-3-4-6-18(17)13-29/h3-11,15,26H,12-14H2,1-2H3,(H,28,32)
InChIKeyKLRGXEBRFTYSSI-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.14
Rot. Bonds6

About N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 67318480) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID67318480
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC NameN-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N2Cc3ccccc3C2)c1=O
InChIInChI=1S/C24H24FN5O3/c1-15(26-2)23(32)28-20-11-27-22(16-7-9-19(25)10-8-16)30(24(20)33)14-21(31)29-12-17-5-3-4-6-18(17)13-29/h3-11,15,26H,12-14H2,1-2H3,(H,28,32)
InChIKeyKLRGXEBRFTYSSI-UHFFFAOYSA-N
XLogP2.14
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
N-(4-Carbamimidoyl-benzyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10273521
(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 10339033
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-propyl]-acetamide
CID 10049090
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methyl-N-(1-methyl-6-oxo-2-phenylpyrimidin-5-yl)pentanamide
CID 44344798
(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 71568263
(6S,8R)-N-[(4-carbamimidoylphenyl)methyl]-8-ethyl-8-methyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 71568403
2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-3-yl]-N-(propan-2-yl)acetamide
CID 49674347
N-(4-fluorobenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807271
N-(4-fluorobenzyl)-2-(4-methyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816572

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (CID 67318480) is N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N2Cc3ccccc3C2)c1=O.
What is the InChIKey of N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is KLRGXEBRFTYSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15(26-2)23(32)28-20-11-27-22(16-7-9-19(25)10-8-16)30(24(20)33)14-21(31)29-12-17-5-3-4-6-18(17)13-29/h3-11,15,26H,12-14H2,1-2H3,(H,28,32).
What are the key properties of N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 449.49 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67318480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).