(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C15H23N5O2 — CID 97402664

IUPAC(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cnc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3CCN(C)C)nc1
InChIInChI=1S/C15H23N5O2/c1-11-6-16-15(17-7-11)19-8-12-13(9-19)22-10-14(21)20(12)5-4-18(2)3/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyMFCHXGMLDKQKSW-CHWSQXEVSA-N
MW305.38 g/mol
LogP-0.24
Rot. Bonds4

About (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402664) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402664
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cnc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3CCN(C)C)nc1
InChIInChI=1S/C15H23N5O2/c1-11-6-16-15(17-7-11)19-8-12-13(9-19)22-10-14(21)20(12)5-4-18(2)3/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyMFCHXGMLDKQKSW-CHWSQXEVSA-N
XLogP-0.24
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402664) is (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1cnc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3CCN(C)C)nc1.
What is the InChIKey of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is MFCHXGMLDKQKSW-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-11-6-16-15(17-7-11)19-8-12-13(9-19)22-10-14(21)20(12)5-4-18(2)3/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 305.38 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).