2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H27N3O3S — CID 42839501

IUPAC2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(O)CN(CCCOC)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C21H27N3O3S/c1-3-16(25)12-24(10-7-11-27-2)13-18-22-20(26)19-17(14-28-21(19)23-18)15-8-5-4-6-9-15/h4-6,8-9,14,16,25H,3,7,10-13H2,1-2H3,(H,22,23,26)
InChIKeyNQURNESDDNDZLG-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.26
Rot. Bonds10

About 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839501) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839501
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC(O)CN(CCCOC)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C21H27N3O3S/c1-3-16(25)12-24(10-7-11-27-2)13-18-22-20(26)19-17(14-28-21(19)23-18)15-8-5-4-6-9-15/h4-6,8-9,14,16,25H,3,7,10-13H2,1-2H3,(H,22,23,26)
InChIKeyNQURNESDDNDZLG-UHFFFAOYSA-N
XLogP3.26
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018232
5-(3,4-dimethylphenyl)-2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839474
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-[[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-prop-2-ynoxypropyl)-(3-methoxypropyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840010
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
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-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081
methyl 2-[[[(2S)-2-hydroxybutyl]-(3-methoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195609
5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839587
5-(4-chlorophenyl)-2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839501) is 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCC(O)CN(CCCOC)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NQURNESDDNDZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-16(25)12-24(10-7-11-27-2)13-18-22-20(26)19-17(14-28-21(19)23-18)15-8-5-4-6-9-15/h4-6,8-9,14,16,25H,3,7,10-13H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 401.53 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxybutyl(3-methoxypropyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).