5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one

C18H24N4O4 — CID 165426907

IUPAC5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C18H24N4O4/c1-11-19-10-13(16(23)20-11)18(25)22-7-3-14-15(22)2-6-21(14)17(24)12-4-8-26-9-5-12/h10,12,14-15H,2-9H2,1H3,(H,19,20,23)/t14-,15-/m0/s1
InChIKeyQOCMAWGKVKPURS-GJZGRUSLSA-N
MW360.41 g/mol
LogP0.32
Rot. Bonds2

About 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 165426907) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID165426907
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C18H24N4O4/c1-11-19-10-13(16(23)20-11)18(25)22-7-3-14-15(22)2-6-21(14)17(24)12-4-8-26-9-5-12/h10,12,14-15H,2-9H2,1H3,(H,19,20,23)/t14-,15-/m0/s1
InChIKeyQOCMAWGKVKPURS-GJZGRUSLSA-N
XLogP0.32
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 165426907) is 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QOCMAWGKVKPURS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-11-19-10-13(16(23)20-11)18(25)22-7-3-14-15(22)2-6-21(14)17(24)12-4-8-26-9-5-12/h10,12,14-15H,2-9H2,1H3,(H,19,20,23)/t14-,15-/m0/s1.
What are the key properties of 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 360.41 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-1-(oxane-4-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 165426907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).