4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one

C18H31N5O3 — CID 137204441

IUPAC4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCC[C@@H](C)OCC(=O)N1CC[C@H](N(C)Cc2cc(=O)[nH]c(N(C)C)n2)C1
InChIInChI=1S/C18H31N5O3/c1-6-13(2)26-12-17(25)23-8-7-15(11-23)22(5)10-14-9-16(24)20-18(19-14)21(3)4/h9,13,15H,6-8,10-12H2,1-5H3,(H,19,20,24)/t13-,15+/m1/s1
InChIKeySPUMBPIOYFTMGE-HIFRSBDPSA-N
MW365.48 g/mol
LogP0.68
Rot. Bonds8

About 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one

4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one (PubChem CID 137204441) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
PubChem CID137204441
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one
SMILESCC[C@@H](C)OCC(=O)N1CC[C@H](N(C)Cc2cc(=O)[nH]c(N(C)C)n2)C1
InChIInChI=1S/C18H31N5O3/c1-6-13(2)26-12-17(25)23-8-7-15(11-23)22(5)10-14-9-16(24)20-18(19-14)21(3)4/h9,13,15H,6-8,10-12H2,1-5H3,(H,19,20,24)/t13-,15+/m1/s1
InChIKeySPUMBPIOYFTMGE-HIFRSBDPSA-N
XLogP0.68
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one (CID 137204441) is 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one is CC[C@@H](C)OCC(=O)N1CC[C@H](N(C)Cc2cc(=O)[nH]c(N(C)C)n2)C1.
What is the InChIKey of 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
The InChIKey is SPUMBPIOYFTMGE-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-6-13(2)26-12-17(25)23-8-7-15(11-23)22(5)10-14-9-16(24)20-18(19-14)21(3)4/h9,13,15H,6-8,10-12H2,1-5H3,(H,19,20,24)/t13-,15+/m1/s1.
What are the key properties of 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one?
4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one has a molecular weight of 365.48 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-1-[2-[(2R)-butan-2-yl]oxyacetyl]pyrrolidin-3-yl]-methylamino]methyl]-2-(dimethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137204441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).