5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H31N3O2S — CID 42840135

IUPAC5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCCC(O)CN(CCC)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1
InChIInChI=1S/C24H31N3O2S/c1-5-7-8-18(28)13-27(11-6-2)14-21-25-23(29)22-20(15-30-24(22)26-21)19-10-9-16(3)12-17(19)4/h5,9-10,12,15,18,28H,1,6-8,11,13-14H2,2-4H3,(H,25,26,29)
InChIKeyMWYQSTZRAUDNFD-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.81
Rot. Bonds10

About 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840135) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42840135
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCCC(O)CN(CCC)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1
InChIInChI=1S/C24H31N3O2S/c1-5-7-8-18(28)13-27(11-6-2)14-21-25-23(29)22-20(15-30-24(22)26-21)19-10-9-16(3)12-17(19)4/h5,9-10,12,15,18,28H,1,6-8,11,13-14H2,2-4H3,(H,25,26,29)
InChIKeyMWYQSTZRAUDNFD-UHFFFAOYSA-N
XLogP4.81
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.81
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

5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839701
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-prop-2-enylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839706
5-(2,4-dimethylphenyl)-2-[[[(2S)-2-hydroxypropyl]-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196192
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
5-(2,4-dimethylphenyl)-2-[[(2-hydroxy-2-methylpropyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018286
2-[[2-hydroxyhex-5-enyl(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018830
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839714
5-(2,5-dimethylphenyl)-2-[[(3-ethoxy-2-hydroxypropyl)-(2-methoxyethyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018297
5-(2,5-dimethylphenyl)-2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-methylpropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839712
5-(2,4-dimethylphenyl)-2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868331
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-prop-2-enylamino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018771
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839550

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840135) is 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCCC(O)CN(CCC)Cc1nc2scc(-c3ccc(C)cc3C)c2c(=O)[nH]1.
What is the InChIKey of 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MWYQSTZRAUDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-5-7-8-18(28)13-27(11-6-2)14-21-25-23(29)22-20(15-30-24(22)26-21)19-10-9-16(3)12-17(19)4/h5,9-10,12,15,18,28H,1,6-8,11,13-14H2,2-4H3,(H,25,26,29).
What are the key properties of 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.60 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-2-[[2-hydroxyhex-5-enyl(propyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).