4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C18H26N6O3 — CID 154798422

IUPAC4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NCc1noc2c1COCC2
InChIInChI=1S/C18H26N6O3/c1-23(2)18-19-6-4-17(21-18)24-9-14(16(10-24)25-3)20-8-13-12-11-26-7-5-15(12)27-22-13/h4,6,14,16,20H,5,7-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyJUXYKYOHUAJIKP-GOEBONIOSA-N
MW374.45 g/mol
LogP0.60
Rot. Bonds6

About 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 154798422) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID154798422
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NCc1noc2c1COCC2
InChIInChI=1S/C18H26N6O3/c1-23(2)18-19-6-4-17(21-18)24-9-14(16(10-24)25-3)20-8-13-12-11-26-7-5-15(12)27-22-13/h4,6,14,16,20H,5,7-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyJUXYKYOHUAJIKP-GOEBONIOSA-N
XLogP0.60
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine with MolForge

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Related Compounds

4-[(3S,4R)-3-[(6-imidazol-1-yl-3-pyridinyl)methylamino]-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112058
2-cyano-N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]acetamide
CID 146113441
4-[(3S,4R)-3-(3,4-dihydro-1H-isochromen-7-ylmethylamino)-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112127
4-[(3R,4S)-3-methoxy-4-[(4-methoxy-1H-indol-5-yl)methylamino]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 146112046
N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]-2-(4-methyl-2-pyridinyl)acetamide
CID 154794170
N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]-3-(1-methylimidazol-2-yl)propanamide
CID 146113439
N-[(3S,4R)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methoxypyrrolidin-3-yl]-6-(2-methylimidazol-1-yl)pyridazin-3-amine
CID 167979109
4-[(3R,4S)-3-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxypyrrolidin-1-yl]pyrimidin-2-amine
CID 146112158
4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 102937271
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085574
4-[(3S,4R)-3-methoxy-4-(pyrazolo[1,5-b]pyridazin-3-ylmethylamino)pyrrolidin-1-yl]-N-methylpyrimidin-2-amine
CID 146112983
4-[(3S,4R)-3-(dimethylamino)-4-methoxypyrrolidin-1-yl]-N-[(3-methoxy-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
CID 154794282

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 154798422) is 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NCc1noc2c1COCC2.
What is the InChIKey of 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is JUXYKYOHUAJIKP-GOEBONIOSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-23(2)18-19-6-4-17(21-18)24-9-14(16(10-24)25-3)20-8-13-12-11-26-7-5-15(12)27-22-13/h4,6,14,16,20H,5,7-11H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 374.45 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethylamino)-4-methoxypyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 154798422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).