N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide

C20H21N5O3 — CID 121494874

IUPACN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
SMILESCc1cc(C)nc(-c2ccc(C(=O)N[C@H]3C[C@H]4C(=O)NCC(=O)N4C3)cc2)n1
InChIInChI=1S/C20H21N5O3/c1-11-7-12(2)23-18(22-11)13-3-5-14(6-4-13)19(27)24-15-8-16-20(28)21-9-17(26)25(16)10-15/h3-7,15-16H,8-10H2,1-2H3,(H,21,28)(H,24,27)/t15-,16-/m0/s1
InChIKeyOVUZGLXFSJIHEY-HOTGVXAUSA-N
MW379.42 g/mol
LogP0.59
Rot. Bonds3

About N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide

N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide (PubChem CID 121494874) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
PubChem CID121494874
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
SMILESCc1cc(C)nc(-c2ccc(C(=O)N[C@H]3C[C@H]4C(=O)NCC(=O)N4C3)cc2)n1
InChIInChI=1S/C20H21N5O3/c1-11-7-12(2)23-18(22-11)13-3-5-14(6-4-13)19(27)24-15-8-16-20(28)21-9-17(26)25(16)10-15/h3-7,15-16H,8-10H2,1-2H3,(H,21,28)(H,24,27)/t15-,16-/m0/s1
InChIKeyOVUZGLXFSJIHEY-HOTGVXAUSA-N
XLogP0.59
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide with MolForge

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Related Compounds

N-[(8R,9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]pyridine-4-carboxamide
CID 162803971
N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 50975867
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
CID 56751755
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 56865483
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 56756015
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)thiophene-2-carboxamide
CID 3870730
N-[(7S,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
CID 56757130
N-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56853527
N-[(7R,8aS)-2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-5-(2-methylpyrimidin-4-yl)benzamide
CID 169418995
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide?
The IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide (CID 121494874) is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide.
What is the SMILES notation for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide?
The canonical SMILES for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide is Cc1cc(C)nc(-c2ccc(C(=O)N[C@H]3C[C@H]4C(=O)NCC(=O)N4C3)cc2)n1.
What is the InChIKey of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide?
The InChIKey is OVUZGLXFSJIHEY-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-11-7-12(2)23-18(22-11)13-3-5-14(6-4-13)19(27)24-15-8-16-20(28)21-9-17(26)25(16)10-15/h3-7,15-16H,8-10H2,1-2H3,(H,21,28)(H,24,27)/t15-,16-/m0/s1.
What are the key properties of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide?
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 121494874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).