methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C18H25N5O4 — CID 133138981

IUPACmethyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](CC(C)C)(C(=O)OC)N[C@H]2c1cnc(N)nc1
InChIInChI=1S/C18H25N5O4/c1-5-23-14(24)11-12(15(23)25)18(6-9(2)3,16(26)27-4)22-13(11)10-7-20-17(19)21-8-10/h7-9,11-13,22H,5-6H2,1-4H3,(H2,19,20,21)/t11-,12-,13-,18-/m0/s1
InChIKeySCULLXSNRGICQN-RSLFNQERSA-N
MW375.43 g/mol
LogP0.28
Rot. Bonds5

About methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133138981) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133138981
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Namemethyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](CC(C)C)(C(=O)OC)N[C@H]2c1cnc(N)nc1
InChIInChI=1S/C18H25N5O4/c1-5-23-14(24)11-12(15(23)25)18(6-9(2)3,16(26)27-4)22-13(11)10-7-20-17(19)21-8-10/h7-9,11-13,22H,5-6H2,1-4H3,(H2,19,20,21)/t11-,12-,13-,18-/m0/s1
InChIKeySCULLXSNRGICQN-RSLFNQERSA-N
XLogP0.28
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133138981) is methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](CC(C)C)(C(=O)OC)N[C@H]2c1cnc(N)nc1.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is SCULLXSNRGICQN-RSLFNQERSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-5-23-14(24)11-12(15(23)25)18(6-9(2)3,16(26)27-4)22-13(11)10-7-20-17(19)21-8-10/h7-9,11-13,22H,5-6H2,1-4H3,(H2,19,20,21)/t11-,12-,13-,18-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-1-(2-aminopyrimidin-5-yl)-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133138981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).