(4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

C18H25N5O3 — CID 97040960

IUPAC(4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H25N5O3/c24-16-12-14(13-23(16)15-2-10-26-11-3-15)17(25)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1,4-5,14-15H,2-3,6-13H2/t14-/m0/s1
InChIKeyPGUTZQXPSGDNAV-AWEZNQCLSA-N
MW359.43 g/mol
LogP0.15
Rot. Bonds3

About (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one

(4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (PubChem CID 97040960) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
PubChem CID97040960
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H25N5O3/c24-16-12-14(13-23(16)15-2-10-26-11-3-15)17(25)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1,4-5,14-15H,2-3,6-13H2/t14-/m0/s1
InChIKeyPGUTZQXPSGDNAV-AWEZNQCLSA-N
XLogP0.15
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one (CID 97040960) is (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is O=C([C@H]1CC(=O)N(C2CCOCC2)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
The InChIKey is PGUTZQXPSGDNAV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O3/c24-16-12-14(13-23(16)15-2-10-26-11-3-15)17(25)21-6-8-22(9-7-21)18-19-4-1-5-20-18/h1,4-5,14-15H,2-3,6-13H2/t14-/m0/s1.
What are the key properties of (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one?
(4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one has a molecular weight of 359.43 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(oxan-4-yl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 97040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).