7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C23H23N7O3S — CID 60523910

IUPAC7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C23H23N7O3S/c1-2-17-13-20(26-22(24-17)16-3-5-19(6-4-16)30(32)33)28-9-7-27(8-10-28)15-18-14-21(31)29-11-12-34-23(29)25-18/h3-6,11-14H,2,7-10,15H2,1H3
InChIKeyCPOAIYDJSUVNEX-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.01
Rot. Bonds6

About 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 60523910) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID60523910
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C23H23N7O3S/c1-2-17-13-20(26-22(24-17)16-3-5-19(6-4-16)30(32)33)28-9-7-27(8-10-28)15-18-14-21(31)29-11-12-34-23(29)25-18/h3-6,11-14H,2,7-10,15H2,1H3
InChIKeyCPOAIYDJSUVNEX-UHFFFAOYSA-N
XLogP3.01
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 60523910) is 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCc1cc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CPOAIYDJSUVNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-2-17-13-20(26-22(24-17)16-3-5-19(6-4-16)30(32)33)28-9-7-27(8-10-28)15-18-14-21(31)29-11-12-34-23(29)25-18/h3-6,11-14H,2,7-10,15H2,1H3.
What are the key properties of 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 477.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 60523910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).