6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one

C18H29N5O2 — CID 167160533

IUPAC6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(/C=C/CN3CC[C@H](N)C3)cc2=O)CC1
InChIInChI=1S/C18H29N5O2/c1-21-9-5-18(25,6-10-21)13-23-14-20-16(11-17(23)24)3-2-7-22-8-4-15(19)12-22/h2-3,11,14-15,25H,4-10,12-13,19H2,1H3/b3-2+/t15-/m0/s1
InChIKeyMAPZVLPGIXAKOT-FAAWYNLUSA-N
MW347.46 g/mol
LogP-0.25
Rot. Bonds5

About 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one

6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 167160533) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID167160533
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(/C=C/CN3CC[C@H](N)C3)cc2=O)CC1
InChIInChI=1S/C18H29N5O2/c1-21-9-5-18(25,6-10-21)13-23-14-20-16(11-17(23)24)3-2-7-22-8-4-15(19)12-22/h2-3,11,14-15,25H,4-10,12-13,19H2,1H3/b3-2+/t15-/m0/s1
InChIKeyMAPZVLPGIXAKOT-FAAWYNLUSA-N
XLogP-0.25
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10766903, Example 132
CID 134451368
3-[(4-Hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
CID 134451267
6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 134451358
3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-[(E)-3-pyrrolidin-1-ylprop-1-enyl]pyrimidin-4-one
CID 134451471
N-[[1-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]pyrrolidin-2-yl]methyl]formamide
CID 167160584
4-Hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde
CID 142331303

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 167160533) is 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is CN1CCC(O)(Cn2cnc(/C=C/CN3CC[C@H](N)C3)cc2=O)CC1.
What is the InChIKey of 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is MAPZVLPGIXAKOT-FAAWYNLUSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-21-9-5-18(25,6-10-21)13-23-14-20-16(11-17(23)24)3-2-7-22-8-4-15(19)12-22/h2-3,11,14-15,25H,4-10,12-13,19H2,1H3/b3-2+/t15-/m0/s1.
What are the key properties of 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one has a molecular weight of 347.46 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[(3S)-3-aminopyrrolidin-1-yl]prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 167160533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).