1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione

C23H22N6O4 — CID 42945208

IUPAC1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
SMILESO=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C23H22N6O4/c30-20-13-16(24-19-7-3-4-8-28(19)20)14-26-9-11-27(12-10-26)21(31)15-29-18-6-2-1-5-17(18)22(32)25-23(29)33/h1-8,13H,9-12,14-15H2,(H,25,32,33)
InChIKeyFPINLDNYIHHYFK-UHFFFAOYSA-N
MW446.47 g/mol
LogP0.04
Rot. Bonds4

About 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione

1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione (PubChem CID 42945208) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
PubChem CID42945208
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione
SMILESO=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C23H22N6O4/c30-20-13-16(24-19-7-3-4-8-28(19)20)14-26-9-11-27(12-10-26)21(31)15-29-18-6-2-1-5-17(18)22(32)25-23(29)33/h1-8,13H,9-12,14-15H2,(H,25,32,33)
InChIKeyFPINLDNYIHHYFK-UHFFFAOYSA-N
XLogP0.04
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
The IUPAC name of 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione (CID 42945208) is 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione is O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
The InChIKey is FPINLDNYIHHYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c30-20-13-16(24-19-7-3-4-8-28(19)20)14-26-9-11-27(12-10-26)21(31)15-29-18-6-2-1-5-17(18)22(32)25-23(29)33/h1-8,13H,9-12,14-15H2,(H,25,32,33).
What are the key properties of 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione?
1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione has a molecular weight of 446.47 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]ethyl]quinazoline-2,4-dione is sourced from PubChem (CID 42945208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).