2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide

C27H30F2N6O3 — CID 145171668

IUPAC2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide
SMILESCNC(=O)c1ccc(C2=CNC(N3CCN4C(=O)CCC4C3)N=C2)cc1NCc1ccccc1OC(F)F
InChIInChI=1S/C27H30F2N6O3/c1-30-25(37)21-8-6-17(12-22(21)31-13-18-4-2-3-5-23(18)38-26(28)29)19-14-32-27(33-15-19)34-10-11-35-20(16-34)7-9-24(35)36/h2-6,8,12,14-15,20,26-27,31-32H,7,9-11,13,16H2,1H3,(H,30,37)
InChIKeySOKWMMMOJIIMBH-UHFFFAOYSA-N
MW524.57 g/mol
LogP2.86
Rot. Bonds8

About 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide

2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide (PubChem CID 145171668) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide
PubChem CID145171668
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide
SMILESCNC(=O)c1ccc(C2=CNC(N3CCN4C(=O)CCC4C3)N=C2)cc1NCc1ccccc1OC(F)F
InChIInChI=1S/C27H30F2N6O3/c1-30-25(37)21-8-6-17(12-22(21)31-13-18-4-2-3-5-23(18)38-26(28)29)19-14-32-27(33-15-19)34-10-11-35-20(16-34)7-9-24(35)36/h2-6,8,12,14-15,20,26-27,31-32H,7,9-11,13,16H2,1H3,(H,30,37)
InChIKeySOKWMMMOJIIMBH-UHFFFAOYSA-N
XLogP2.86
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide (CID 145171668) is 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide is CNC(=O)c1ccc(C2=CNC(N3CCN4C(=O)CCC4C3)N=C2)cc1NCc1ccccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide?
The InChIKey is SOKWMMMOJIIMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-30-25(37)21-8-6-17(12-22(21)31-13-18-4-2-3-5-23(18)38-26(28)29)19-14-32-27(33-15-19)34-10-11-35-20(16-34)7-9-24(35)36/h2-6,8,12,14-15,20,26-27,31-32H,7,9-11,13,16H2,1H3,(H,30,37).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide?
2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide has a molecular weight of 524.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylamino]-N-methyl-4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-1,2-dihydropyrimidin-5-yl]benzamide is sourced from PubChem (CID 145171668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).