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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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).