2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C26H37N3O3S — CID 42839550

IUPAC2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1csc2nc(CN(CCC(C)C)CC(O)COCC(C)C)[nH]c(=O)c12
InChIInChI=1S/C26H37N3O3S/c1-17(2)10-11-29(12-20(30)15-32-14-18(3)4)13-23-27-25(31)24-22(16-33-26(24)28-23)21-9-7-6-8-19(21)5/h6-9,16-18,20,30H,10-15H2,1-5H3,(H,27,28,31)
InChIKeyHFZPYAYUCKHTEE-UHFFFAOYSA-N
MW471.67 g/mol
LogP4.84
Rot. Bonds12

About 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839550) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839550
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1-c1csc2nc(CN(CCC(C)C)CC(O)COCC(C)C)[nH]c(=O)c12
InChIInChI=1S/C26H37N3O3S/c1-17(2)10-11-29(12-20(30)15-32-14-18(3)4)13-23-27-25(31)24-22(16-33-26(24)28-23)21-9-7-6-8-19(21)5/h6-9,16-18,20,30H,10-15H2,1-5H3,(H,27,28,31)
InChIKeyHFZPYAYUCKHTEE-UHFFFAOYSA-N
XLogP4.84
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018330
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195392
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195385
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839894
2-[[2-hydroxypropyl(2-methylpropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839999
2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018333
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840010
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195139
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840020
2-[[benzyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194892

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839550) is 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-c1csc2nc(CN(CCC(C)C)CC(O)COCC(C)C)[nH]c(=O)c12.
What is the InChIKey of 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HFZPYAYUCKHTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-17(2)10-11-29(12-20(30)15-32-14-18(3)4)13-23-27-25(31)24-22(16-33-26(24)28-23)21-9-7-6-8-19(21)5/h6-9,16-18,20,30H,10-15H2,1-5H3,(H,27,28,31).
What are the key properties of 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 471.67 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).