4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine

C16H24N6O3 — CID 154794282

IUPAC4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
SMILESCOc1cc(CNc2nccc(N3C[C@@H](OC)[C@@H](N(C)C)C3)n2)on1
InChIInChI=1S/C16H24N6O3/c1-21(2)12-9-22(10-13(12)23-3)14-5-6-17-16(19-14)18-8-11-7-15(24-4)20-25-11/h5-7,12-13H,8-10H2,1-4H3,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyQIEDLCYTEGLCAG-QWHCGFSZSA-N
MW348.41 g/mol
LogP0.85
Rot. Bonds7

About 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine

4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine (PubChem CID 154794282) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
PubChem CID154794282
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
SMILESCOc1cc(CNc2nccc(N3C[C@@H](OC)[C@@H](N(C)C)C3)n2)on1
InChIInChI=1S/C16H24N6O3/c1-21(2)12-9-22(10-13(12)23-3)14-5-6-17-16(19-14)18-8-11-7-15(24-4)20-25-11/h5-7,12-13H,8-10H2,1-4H3,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyQIEDLCYTEGLCAG-QWHCGFSZSA-N
XLogP0.85
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine (CID 154794282) is 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine is COc1cc(CNc2nccc(N3C[C@@H](OC)[C@@H](N(C)C)C3)n2)on1.
What is the InChIKey of 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine?
The InChIKey is QIEDLCYTEGLCAG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-21(2)12-9-22(10-13(12)23-3)14-5-6-17-16(19-14)18-8-11-7-15(24-4)20-25-11/h5-7,12-13H,8-10H2,1-4H3,(H,17,18,19)/t12-,13+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine?
4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine has a molecular weight of 348.41 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 154794282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).