2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C23H32N6OS — CID 133407722

IUPAC2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(c4cc(C(C)C)nc(C(C)C)n4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H32N6OS/c1-13(2)17-11-19(27-21(24-17)14(3)4)29-9-7-28(8-10-29)12-18-25-22(30)20-15(5)16(6)31-23(20)26-18/h11,13-14H,7-10,12H2,1-6H3,(H,25,26,30)
InChIKeyBLEFODBPBLHXMX-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.96
Rot. Bonds5

About 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 133407722) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID133407722
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(c4cc(C(C)C)nc(C(C)C)n4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H32N6OS/c1-13(2)17-11-19(27-21(24-17)14(3)4)29-9-7-28(8-10-29)12-18-25-22(30)20-15(5)16(6)31-23(20)26-18/h11,13-14H,7-10,12H2,1-6H3,(H,25,26,30)
InChIKeyBLEFODBPBLHXMX-UHFFFAOYSA-N
XLogP3.96
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(1,4-diazepan-1-ylmethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 43156208
2-[(4-hydroxypiperidin-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60641650
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
2-[[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023267
5,6-dimethyl-2-[[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 52673877
5,6-dimethyl-2-[[4-(oxirane-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 154879749
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 30145042
2-[[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2464198
2-[[4-[(2S)-3-[(1S)-1-(4-chlorophenyl)ethoxy]-2-hydroxypropyl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 32524384
5,6-dimethyl-2-[(3-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 65447500
2-[(4-bromopyrazol-1-yl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 54910158
2-[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 56768578

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 133407722) is 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(c4cc(C(C)C)nc(C(C)C)n4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BLEFODBPBLHXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-13(2)17-11-19(27-21(24-17)14(3)4)29-9-7-28(8-10-29)12-18-25-22(30)20-15(5)16(6)31-23(20)26-18/h11,13-14H,7-10,12H2,1-6H3,(H,25,26,30).
What are the key properties of 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 440.62 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133407722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).