2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one

C22H30N4O2 — CID 137061511

IUPAC2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESC[C@@H](CCN1CC[C@@H](c2cc(=O)[nH]c(N3CCOCC3)n2)C1)c1ccccc1
InChIInChI=1S/C22H30N4O2/c1-17(18-5-3-2-4-6-18)7-9-25-10-8-19(16-25)20-15-21(27)24-22(23-20)26-11-13-28-14-12-26/h2-6,15,17,19H,7-14,16H2,1H3,(H,23,24,27)/t17-,19+/m0/s1
InChIKeyIRUCFYGRANCSFQ-PKOBYXMFSA-N
MW382.51 g/mol
LogP2.59
Rot. Bonds6

About 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 137061511) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID137061511
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESC[C@@H](CCN1CC[C@@H](c2cc(=O)[nH]c(N3CCOCC3)n2)C1)c1ccccc1
InChIInChI=1S/C22H30N4O2/c1-17(18-5-3-2-4-6-18)7-9-25-10-8-19(16-25)20-15-21(27)24-22(23-20)26-11-13-28-14-12-26/h2-6,15,17,19H,7-14,16H2,1H3,(H,23,24,27)/t17-,19+/m0/s1
InChIKeyIRUCFYGRANCSFQ-PKOBYXMFSA-N
XLogP2.59
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 137061511) is 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one is C[C@@H](CCN1CC[C@@H](c2cc(=O)[nH]c(N3CCOCC3)n2)C1)c1ccccc1.
What is the InChIKey of 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is IRUCFYGRANCSFQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(18-5-3-2-4-6-18)7-9-25-10-8-19(16-25)20-15-21(27)24-22(23-20)26-11-13-28-14-12-26/h2-6,15,17,19H,7-14,16H2,1H3,(H,23,24,27)/t17-,19+/m0/s1.
What are the key properties of 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 382.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-4-[(3R)-1-[(3S)-3-phenylbutyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137061511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).