2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H23N3O2S — CID 42839493

IUPAC2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CC(C)(O)CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1CC1
InChIInChI=1S/C21H23N3O2S/c1-3-21(2,26)13-24(15-9-10-15)11-17-22-19(25)18-16(12-27-20(18)23-17)14-7-5-4-6-8-14/h3-8,12,15,26H,1,9-11,13H2,2H3,(H,22,23,25)
InChIKeyJDQHHYCDTLTCDZ-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.55
Rot. Bonds7

About 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839493) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839493
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CC(C)(O)CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1CC1
InChIInChI=1S/C21H23N3O2S/c1-3-21(2,26)13-24(15-9-10-15)11-17-22-19(25)18-16(12-27-20(18)23-17)14-7-5-4-6-8-14/h3-8,12,15,26H,1,9-11,13H2,2H3,(H,22,23,25)
InChIKeyJDQHHYCDTLTCDZ-UHFFFAOYSA-N
XLogP3.55
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
5-(2-fluorophenyl)-2-[[(2-hydroxy-2-methylbut-3-enyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839595
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
2-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167768117
2-[[cyclopropyl-(2-hydroxy-3-phenylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839643
2-[[cyclopropyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839645
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
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-hydroxyethyl(2-phenylethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86911206
2-[(N-methylanilino)methyl]-5-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839419
2-[[cyclohexyl-[(2R)-2-hydroxyhex-5-enyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196155
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839493) is 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CC(C)(O)CN(Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JDQHHYCDTLTCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-21(2,26)13-24(15-9-10-15)11-17-22-19(25)18-16(12-27-20(18)23-17)14-7-5-4-6-8-14/h3-8,12,15,26H,1,9-11,13H2,2H3,(H,22,23,25).
What are the key properties of 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 381.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-(2-hydroxy-2-methylbut-3-enyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).