2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H33N3O3S — CID 46018525

IUPAC2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1OCC(O)CN(CCC(C)C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C24H33N3O3S/c1-15(2)10-11-27(12-19(28)14-30-20-9-7-6-8-16(20)3)13-21-25-23(29)22-17(4)18(5)31-24(22)26-21/h6-9,15,19,28H,10-14H2,1-5H3,(H,25,26,29)
InChIKeyWIQWRRYJUUDQLX-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.20
Rot. Bonds10

About 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018525) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018525
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1OCC(O)CN(CCC(C)C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C24H33N3O3S/c1-15(2)10-11-27(12-19(28)14-30-20-9-7-6-8-16(20)3)13-21-25-23(29)22-17(4)18(5)31-24(22)26-21/h6-9,15,19,28H,10-14H2,1-5H3,(H,25,26,29)
InChIKeyWIQWRRYJUUDQLX-UHFFFAOYSA-N
XLogP4.20
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195637
2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183651
10-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-(2-methoxyethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183715
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194307
2-[[[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194330
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550
2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963
2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839861
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-2-phenylethyl)-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46017968
2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194477
2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018333

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018525) is 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1OCC(O)CN(CCC(C)C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WIQWRRYJUUDQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-15(2)10-11-27(12-19(28)14-30-20-9-7-6-8-16(20)3)13-21-25-23(29)22-17(4)18(5)31-24(22)26-21/h6-9,15,19,28H,10-14H2,1-5H3,(H,25,26,29).
What are the key properties of 2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[[2-hydroxy-3-(2-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.61 g/mol, XLogP of 4.20, 10 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-methylphenoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).