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

C18H29N5O2 — CID 134451358

IUPAC6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(/C=C/CN3CCC(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+
InChIKeyMAPZVLPGIXAKOT-NSCUHMNNSA-N
MW347.46 g/mol
LogP-0.25
Rot. Bonds5

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

6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 134451358) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID134451358
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(/C=C/CN3CCC(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+
InChIKeyMAPZVLPGIXAKOT-NSCUHMNNSA-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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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(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-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 134451358) is 6-[(E)-3-(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-(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-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is CN1CCC(O)(Cn2cnc(/C=C/CN3CCC(N)C3)cc2=O)CC1.
What is the InChIKey of 6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is MAPZVLPGIXAKOT-NSCUHMNNSA-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+.
What are the key properties of 6-[(E)-3-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
6-[(E)-3-(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-(3-aminopyrrolidin-1-yl)prop-1-enyl]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134451358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).