(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C17H26N6O3 — CID 133131450

IUPAC(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cnc(N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)nc1N
InChIInChI=1S/C17H26N6O3/c1-12-9-19-16(20-15(12)18)22-10-13-14(11-22)26-17(24)23(13)4-2-3-21-5-7-25-8-6-21/h9,13-14H,2-8,10-11H2,1H3,(H2,18,19,20)/t13-,14+/m1/s1
InChIKeyQYIDMVLIKFPXOU-KGLIPLIRSA-N
MW362.43 g/mol
LogP0.10
Rot. Bonds5

About (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133131450) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133131450
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1cnc(N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)nc1N
InChIInChI=1S/C17H26N6O3/c1-12-9-19-16(20-15(12)18)22-10-13-14(11-22)26-17(24)23(13)4-2-3-21-5-7-25-8-6-21/h9,13-14H,2-8,10-11H2,1H3,(H2,18,19,20)/t13-,14+/m1/s1
InChIKeyQYIDMVLIKFPXOU-KGLIPLIRSA-N
XLogP0.10
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133131450) is (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1cnc(N2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)nc1N.
What is the InChIKey of (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is QYIDMVLIKFPXOU-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-12-9-19-16(20-15(12)18)22-10-13-14(11-22)26-17(24)23(13)4-2-3-21-5-7-25-8-6-21/h9,13-14H,2-8,10-11H2,1H3,(H2,18,19,20)/t13-,14+/m1/s1.
What are the key properties of (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 362.43 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-3-(3-morpholin-4-ylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133131450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).