3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H20N6O3S — CID 122174629

IUPAC3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20N6O3S/c29-18(26-9-11-27(12-10-26)21-23-7-1-8-24-21)14-15-2-4-16(5-3-15)28-20(30)19-17(6-13-32-19)25-22(28)31/h1-8,13H,9-12,14H2,(H,25,31)
InChIKeyDSTCQQQVWGMSNT-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.42
Rot. Bonds4

About 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 122174629) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID122174629
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H20N6O3S/c29-18(26-9-11-27(12-10-26)21-23-7-1-8-24-21)14-15-2-4-16(5-3-15)28-20(30)19-17(6-13-32-19)25-22(28)31/h1-8,13H,9-12,14H2,(H,25,31)
InChIKeyDSTCQQQVWGMSNT-UHFFFAOYSA-N
XLogP1.42
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(furan-2-ylmethyl)acetamide
CID 18592379
3-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6619096
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
2-[4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22422858
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110773513
2-(1H-indol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 84577578
ethyl 4-[2-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]acetyl]piperazine-1-carboxylate
CID 3238846
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(thieno[3,2-b]pyridin-7-ylamino)propan-1-one
CID 133354927

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 122174629) is 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DSTCQQQVWGMSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c29-18(26-9-11-27(12-10-26)21-23-7-1-8-24-21)14-15-2-4-16(5-3-15)28-20(30)19-17(6-13-32-19)25-22(28)31/h1-8,13H,9-12,14H2,(H,25,31).
What are the key properties of 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 448.51 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).