5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one

C28H32ClN7O3 — CID 123937562

IUPAC5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
SMILES[H]/N=C1\C(=O)N(c2cc(Cl)cn(C)c2=O)C(c2ccc(C)cc2)C1/C(=N/c1cnc(N(C)C)nc1OC)C(C)C
InChIInChI=1S/C28H32ClN7O3/c1-15(2)23(32-19-13-31-28(34(4)5)33-25(19)39-7)21-22(30)27(38)36(20-12-18(29)14-35(6)26(20)37)24(21)17-10-8-16(3)9-11-17/h8-15,21,24,30H,1-7H3/b30-22-,32-23+
InChIKeyPOQLMIDLZGZVFU-FWNKCEJWSA-N
MW550.06 g/mol
LogP4.36
Rot. Bonds7

About 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one

5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one (PubChem CID 123937562) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
PubChem CID123937562
Molecular FormulaC28H32ClN7O3
Molecular Weight550.06 g/mol
Exact Mass549.23
IUPAC Name5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one
SMILES[H]/N=C1\C(=O)N(c2cc(Cl)cn(C)c2=O)C(c2ccc(C)cc2)C1/C(=N/c1cnc(N(C)C)nc1OC)C(C)C
InChIInChI=1S/C28H32ClN7O3/c1-15(2)23(32-19-13-31-28(34(4)5)33-25(19)39-7)21-22(30)27(38)36(20-12-18(29)14-35(6)26(20)37)24(21)17-10-8-16(3)9-11-17/h8-15,21,24,30H,1-7H3/b30-22-,32-23+
InChIKeyPOQLMIDLZGZVFU-FWNKCEJWSA-N
XLogP4.36
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one (CID 123937562) is 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one is [H]/N=C1\C(=O)N(c2cc(Cl)cn(C)c2=O)C(c2ccc(C)cc2)C1/C(=N/c1cnc(N(C)C)nc1OC)C(C)C.
What is the InChIKey of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?
The InChIKey is POQLMIDLZGZVFU-FWNKCEJWSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-15(2)23(32-19-13-31-28(34(4)5)33-25(19)39-7)21-22(30)27(38)36(20-12-18(29)14-35(6)26(20)37)24(21)17-10-8-16(3)9-11-17/h8-15,21,24,30H,1-7H3/b30-22-,32-23+.
What are the key properties of 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one?
5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one has a molecular weight of 550.06 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3-[N-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-C-propan-2-ylcarbonimidoyl]-4-imino-2-(4-methylphenyl)-5-oxopyrrolidin-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 123937562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).