1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide

C20H28N4O4 — CID 91626315

IUPAC1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCC(Oc2ncccn2)CC1)C1CC(=O)N(C2CCOCC2)C1
InChIInChI=1S/C20H28N4O4/c25-18-12-14(13-24(18)16-6-10-27-11-7-16)19(26)23-15-2-4-17(5-3-15)28-20-21-8-1-9-22-20/h1,8-9,14-17H,2-7,10-13H2,(H,23,26)
InChIKeyQJKSJZNTDNXGFY-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.31
Rot. Bonds5

About 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide

1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide (PubChem CID 91626315) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide
PubChem CID91626315
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCC(Oc2ncccn2)CC1)C1CC(=O)N(C2CCOCC2)C1
InChIInChI=1S/C20H28N4O4/c25-18-12-14(13-24(18)16-6-10-27-11-7-16)19(26)23-15-2-4-17(5-3-15)28-20-21-8-1-9-22-20/h1,8-9,14-17H,2-7,10-13H2,(H,23,26)
InChIKeyQJKSJZNTDNXGFY-UHFFFAOYSA-N
XLogP1.31
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide (CID 91626315) is 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide is O=C(NC1CCC(Oc2ncccn2)CC1)C1CC(=O)N(C2CCOCC2)C1.
What is the InChIKey of 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide?
The InChIKey is QJKSJZNTDNXGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c25-18-12-14(13-24(18)16-6-10-27-11-7-16)19(26)23-15-2-4-17(5-3-15)28-20-21-8-1-9-22-20/h1,8-9,14-17H,2-7,10-13H2,(H,23,26).
What are the key properties of 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide?
1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-5-oxo-N-(4-pyrimidin-2-yloxycyclohexyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91626315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).