tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride

C65H80ClN17O10 — CID 158012190

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride (PubChem CID 158012190) has the molecular formula C65H80ClN17O10 and a molecular weight of 1294.92 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride
• PubChem CID: 158012190
• Molecular Formula: C65H80ClN17O10
• Molecular Weight: 1294.92 g/mol
• Exact Mass: 1293.60
• IUPAC Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride
• SMILES: CCOC(=O)CCC(N)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C2CCC(=O)N2CCN(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(C2CCC(=O)N2CCNCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.Cl
• InChI: InChI=1S/C28H34N6O5.C23H26N6O3.C14H19N5O2.ClH/c1-19-15-21(31-26(30-19)33-10-9-29-18-33)22-6-8-25(35)34(22)12-11-32(27(36)39-28(2,3)4)17-20-5-7-23-24(16-20)38-14-13-37-23;1-16-12-18(27-23(26-16)28-8-6-25-15-28)19-3-5-22(30)29(19)9-7-24-14-17-2-4-20-21(13-17)32-11-10-31-20;1-3-21-13(20)5-4-11(15)12-8-10(2)17-14(18-12)19-7-6-16-9-19;/h5,7,9-10,15-16,18,22H,6,8,11-14,17H2,1-4H3;2,4,6,8,12-13,15,19,24H,3,5,7,9-11,14H2,1H3;6-9,11H,3-5,15H2,1-2H3;1H
• InChIKey: KLDLKOKPMOEDAL-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 302.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.92
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride?

The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride (CID 158012190) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride.

What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride?

The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride is CCOC(=O)CCC(N)c1cc(C)nc(-n2ccnc2)n1.Cc1cc(C2CCC(=O)N2CCN(Cc2ccc3c(c2)OCCO3)C(=O)OC(C)(C)C)nc(-n2ccnc2)n1.Cc1cc(C2CCC(=O)N2CCNCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.Cl.

What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride?

The InChIKey is KLDLKOKPMOEDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5.C23H26N6O3.C14H19N5O2.ClH/c1-19-15-21(31-26(30-19)33-10-9-29-18-33)22-6-8-25(35)34(22)12-11-32(27(36)39-28(2,3)4)17-20-5-7-23-24(16-20)38-14-13-37-23;1-16-12-18(27-23(26-16)28-8-6-25-15-28)19-3-5-22(30)29(19)9-7-24-14-17-2-4-20-21(13-17)32-11-10-31-20;1-3-21-13(20)5-4-11(15)12-8-10(2)17-14(18-12)19-7-6-16-9-19;/h5,7,9-10,15-16,18,22H,6,8,11-14,17H2,1-4H3;2,4,6,8,12-13,15,19,24H,3,5,7,9-11,14H2,1H3;6-9,11H,3-5,15H2,1-2H3;1H.

What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride?

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride has a molecular weight of 1294.92 g/mol, XLogP of 7.77, 20 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-1-yl]ethyl]carbamate;1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one;ethyl 4-amino-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)butanoate;hydrochloride is sourced from PubChem (CID 158012190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).