5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C25H35N3O3S — CID 42839712

IUPAC5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-c2csc3nc(CN(CC(C)C)CC(O)COC(C)C)[nH]c(=O)c23)c1
InChIInChI=1S/C25H35N3O3S/c1-15(2)10-28(11-19(29)13-31-16(3)4)12-22-26-24(30)23-21(14-32-25(23)27-22)20-9-17(5)7-8-18(20)6/h7-9,14-16,19,29H,10-13H2,1-6H3,(H,26,27,30)
InChIKeyYBGHQJBMGUBXRB-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.51
Rot. Bonds10

About 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839712) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839712
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(-c2csc3nc(CN(CC(C)C)CC(O)COC(C)C)[nH]c(=O)c23)c1
InChIInChI=1S/C25H35N3O3S/c1-15(2)10-28(11-19(29)13-31-16(3)4)12-22-26-24(30)23-21(14-32-25(23)27-22)20-9-17(5)7-8-18(20)6/h7-9,14-16,19,29H,10-13H2,1-6H3,(H,26,27,30)
InChIKeyYBGHQJBMGUBXRB-UHFFFAOYSA-N
XLogP4.51
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196219
5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839466
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839701
2-[[cyclopropyl-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195344
2-[[cyclopropyl-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195343
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839706
2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195356
5-(2,4-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195290
5-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
5-(2,5-dimethylphenyl)-2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195664
5-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195663

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839712) is 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-c2csc3nc(CN(CC(C)C)CC(O)COC(C)C)[nH]c(=O)c23)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YBGHQJBMGUBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-15(2)10-28(11-19(29)13-31-16(3)4)12-22-26-24(30)23-21(14-32-25(23)27-22)20-9-17(5)7-8-18(20)6/h7-9,14-16,19,29H,10-13H2,1-6H3,(H,26,27,30).
What are the key properties of 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 457.64 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).