3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C23H21N5O3S — CID 6619096

IUPAC3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H21N5O3S/c29-21(27-12-10-26(11-13-27)19-3-1-2-9-24-19)17-6-4-16(5-7-17)15-28-22(30)20-18(8-14-32-20)25-23(28)31/h1-9,14H,10-13,15H2,(H,25,31)
InChIKeyQVWLYJAQUDREIL-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.16
Rot. Bonds4

About 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6619096) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6619096
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H21N5O3S/c29-21(27-12-10-26(11-13-27)19-3-1-2-9-24-19)17-6-4-16(5-7-17)15-28-22(30)20-18(8-14-32-20)25-23(28)31/h1-9,14H,10-13,15H2,(H,25,31)
InChIKeyQVWLYJAQUDREIL-UHFFFAOYSA-N
XLogP2.16
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-benzyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686605
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811818
3-[[4-(morpholine-4-carbonyl)phenyl]methyl]-1H-quinazoline-2,4-dione
CID 167990896
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
6-ethyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-[1,2]thiazolo[4,3-d]pyrimidine-5,7-dione
CID 53167635
6-bromo-3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78418327
[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109154550
(4-pyridin-2-ylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372125
4-benzyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 53021557
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 6619096) is 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QVWLYJAQUDREIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c29-21(27-12-10-26(11-13-27)19-3-1-2-9-24-19)17-6-4-16(5-7-17)15-28-22(30)20-18(8-14-32-20)25-23(28)31/h1-9,14H,10-13,15H2,(H,25,31).
What are the key properties of 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 447.52 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).