2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H27N3O4S — CID 42840071

IUPAC2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCC(O)CN(Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1)C(C)C
InChIInChI=1S/C21H27N3O4S/c1-13(2)24(9-15(25)11-27-3)10-18-22-20(26)19-17(12-29-21(19)23-18)14-5-7-16(28-4)8-6-14/h5-8,12-13,15,25H,9-11H2,1-4H3,(H,22,23,26)
InChIKeyQXBJRHRYHNDYPF-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.88
Rot. Bonds9

About 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840071) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42840071
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCC(O)CN(Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1)C(C)C
InChIInChI=1S/C21H27N3O4S/c1-13(2)24(9-15(25)11-27-3)10-18-22-20(26)19-17(12-29-21(19)23-18)14-5-7-16(28-4)8-6-14/h5-8,12-13,15,25H,9-11H2,1-4H3,(H,22,23,26)
InChIKeyQXBJRHRYHNDYPF-UHFFFAOYSA-N
XLogP2.88
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2,5-dimethylphenyl)-2-[[[(2S)-2-hydroxy-3-methoxypropyl]-propan-2-ylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195663
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
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-(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-(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-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840091
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-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081
2-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195190
2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018830
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018232

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840071) is 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COCC(O)CN(Cc1nc2scc(-c3ccc(OC)cc3)c2c(=O)[nH]1)C(C)C.
What is the InChIKey of 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QXBJRHRYHNDYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-13(2)24(9-15(25)11-27-3)10-18-22-20(26)19-17(12-29-21(19)23-18)14-5-7-16(28-4)8-6-14/h5-8,12-13,15,25H,9-11H2,1-4H3,(H,22,23,26).
What are the key properties of 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 417.53 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).