2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C24H33N3O3S — CID 46018125

IUPAC2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(CC(O)COC(C)(C)C)C(C)C)[nH]c(=O)c23)cc1
InChIInChI=1S/C24H33N3O3S/c1-15(2)27(11-18(28)13-30-24(4,5)6)12-20-25-22(29)21-19(14-31-23(21)26-20)17-9-7-16(3)8-10-17/h7-10,14-15,18,28H,11-13H2,1-6H3,(H,25,26,29)
InChIKeyNCRMGTUJYXHTKA-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.35
Rot. Bonds8

About 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018125) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018125
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CN(CC(O)COC(C)(C)C)C(C)C)[nH]c(=O)c23)cc1
InChIInChI=1S/C24H33N3O3S/c1-15(2)27(11-18(28)13-30-24(4,5)6)12-20-25-22(29)21-19(14-31-23(21)26-20)17-9-7-16(3)8-10-17/h7-10,14-15,18,28H,11-13H2,1-6H3,(H,25,26,29)
InChIKeyNCRMGTUJYXHTKA-UHFFFAOYSA-N
XLogP4.35
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840071
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018130
2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195179
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195132
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
5-(4-chlorophenyl)-2-[[[(2S)-2-hydroxypentyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195126
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-propan-2-ylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839977
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151363
2-[[cyclohexyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018093
5-(3,4-dimethylphenyl)-2-[[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194680
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-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018125) is 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CN(CC(O)COC(C)(C)C)C(C)C)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NCRMGTUJYXHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-15(2)27(11-18(28)13-30-24(4,5)6)12-20-25-22(29)21-19(14-31-23(21)26-20)17-9-7-16(3)8-10-17/h7-10,14-15,18,28H,11-13H2,1-6H3,(H,25,26,29).
What are the key properties of 2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.61 g/mol, XLogP of 4.35, 8 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-methylpropan-2-yl)oxy]propyl]-propan-2-ylamino]methyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).