1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one

C25H30N6O2 — CID 143952965

IUPAC1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one
SMILESCCC(CCOC)Nc1cc(N2CCCC2=O)nc(/C=C/c2nc3ccccc3nc2C)n1
InChIInChI=1S/C25H30N6O2/c1-4-18(13-15-33-3)27-23-16-24(31-14-7-10-25(31)32)30-22(29-23)12-11-19-17(2)26-20-8-5-6-9-21(20)28-19/h5-6,8-9,11-12,16,18H,4,7,10,13-15H2,1-3H3,(H,27,29,30)/b12-11+
InChIKeyZJTPCSSMJMBSRJ-VAWYXSNFSA-N
MW446.56 g/mol
LogP4.25
Rot. Bonds9

About 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one

1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 143952965) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one
PubChem CID143952965
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one
SMILESCCC(CCOC)Nc1cc(N2CCCC2=O)nc(/C=C/c2nc3ccccc3nc2C)n1
InChIInChI=1S/C25H30N6O2/c1-4-18(13-15-33-3)27-23-16-24(31-14-7-10-25(31)32)30-22(29-23)12-11-19-17(2)26-20-8-5-6-9-21(20)28-19/h5-6,8-9,11-12,16,18H,4,7,10,13-15H2,1-3H3,(H,27,29,30)/b12-11+
InChIKeyZJTPCSSMJMBSRJ-VAWYXSNFSA-N
XLogP4.25
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(7-chloro-5-methoxy-2,3-dihydroindol-1-yl)-N-(1-methoxypentan-3-yl)-2-methylpyrimidin-4-amine
CID 10293807
1-[4-(hexan-3-ylamino)phenyl]pyrrolidin-2-one
CID 103930966
1-(5-ethyl-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 166909775
1-[4-(heptan-3-ylamino)phenyl]pyrrolidin-2-one
CID 63946908
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51317994
ethane;1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 142348344
methyl 3-(3-methoxypropoxy)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360235
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55812637
2-(2-methoxyethylamino)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 112722629
diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate
CID 71396384
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 53284182
1-[2-(1-thiophen-2-ylpropylamino)phenyl]pyrrolidin-2-one
CID 43106173

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one (CID 143952965) is 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one is CCC(CCOC)Nc1cc(N2CCCC2=O)nc(/C=C/c2nc3ccccc3nc2C)n1.
What is the InChIKey of 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one?
The InChIKey is ZJTPCSSMJMBSRJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-4-18(13-15-33-3)27-23-16-24(31-14-7-10-25(31)32)30-22(29-23)12-11-19-17(2)26-20-8-5-6-9-21(20)28-19/h5-6,8-9,11-12,16,18H,4,7,10,13-15H2,1-3H3,(H,27,29,30)/b12-11+.
What are the key properties of 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one?
1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one has a molecular weight of 446.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methoxypentan-3-ylamino)-2-[(E)-2-(3-methylquinoxalin-2-yl)ethenyl]pyrimidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 143952965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).