1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea

C29H26Cl2N6O3 — CID 86732554

IUPAC1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea
SMILESO=C(NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C29H26Cl2N6O3/c30-21-5-1-3-17(7-21)19-9-25-27(38)32-11-23(36(25)15-19)13-34-29(40)35-14-24-12-33-28(39)26-10-20(16-37(24)26)18-4-2-6-22(31)8-18/h1-10,15-16,23-24H,11-14H2,(H,32,38)(H,33,39)(H2,34,35,40)
InChIKeyCSGDDXRQHYROPT-UHFFFAOYSA-N
MW577.47 g/mol
LogP4.50
Rot. Bonds6

About 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea

1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea (PubChem CID 86732554) has the molecular formula C29H26Cl2N6O3 and a molecular weight of 577.47 g/mol. Its IUPAC name is 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea.

Molecular Properties

Compound Name1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea
PubChem CID86732554
Molecular FormulaC29H26Cl2N6O3
Molecular Weight577.47 g/mol
Exact Mass576.14
IUPAC Name1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea
SMILESO=C(NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C29H26Cl2N6O3/c30-21-5-1-3-17(7-21)19-9-25-27(38)32-11-23(36(25)15-19)13-34-29(40)35-14-24-12-33-28(39)26-10-20(16-37(24)26)18-4-2-6-22(31)8-18/h1-10,15-16,23-24H,11-14H2,(H,32,38)(H,33,39)(H2,34,35,40)
InChIKeyCSGDDXRQHYROPT-UHFFFAOYSA-N
XLogP4.50
TPSA109.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.47
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea?
The IUPAC name of 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea (CID 86732554) is 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea.
What is the SMILES notation for 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea?
The canonical SMILES for 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea is O=C(NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.
What is the InChIKey of 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea?
The InChIKey is CSGDDXRQHYROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3/c30-21-5-1-3-17(7-21)19-9-25-27(38)32-11-23(36(25)15-19)13-34-29(40)35-14-24-12-33-28(39)26-10-20(16-37(24)26)18-4-2-6-22(31)8-18/h1-10,15-16,23-24H,11-14H2,(H,32,38)(H,33,39)(H2,34,35,40).
What are the key properties of 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea?
1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea has a molecular weight of 577.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea is sourced from PubChem (CID 86732554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).