2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H25N3O2S — CID 24715009

IUPAC2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCCC(O)CN(CC=C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H25N3O2S/c1-5-7-8-14(22)10-21(9-6-2)11-15-19-17(23)16-12(3)13(4)24-18(16)20-15/h5-6,14,22H,1-2,7-11H2,3-4H3,(H,19,20,23)
InChIKeyKYKWITXMCXIWJC-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.92
Rot. Bonds9

About 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24715009) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24715009
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCCC(O)CN(CC=C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H25N3O2S/c1-5-7-8-14(22)10-21(9-6-2)11-15-19-17(23)16-12(3)13(4)24-18(16)20-15/h5-6,14,22H,1-2,7-11H2,3-4H3,(H,19,20,23)
InChIKeyKYKWITXMCXIWJC-UHFFFAOYSA-N
XLogP2.92
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.92
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-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195616
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194478
2-[[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-prop-2-enylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194477
ethyl 2-[[[(2S)-2-hydroxybutyl]-prop-2-enylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 93195465
2-[[[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195618
2-[[2-hydroxypropyl(methyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714825
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
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
10-[[2-hydroxyhex-5-enyl(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016265
methyl 2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839950
(7S)-2-[[[(2S)-2-hydroxyhex-5-enyl]-(2-methylpropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 98754533
2-[[(2-hydroxy-3-morpholin-4-ylpropyl)-(3-methylbutyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839861

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 24715009) is 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is C=CCCC(O)CN(CC=C)Cc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KYKWITXMCXIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-5-7-8-14(22)10-21(9-6-2)11-15-19-17(23)16-12(3)13(4)24-18(16)20-15/h5-6,14,22H,1-2,7-11H2,3-4H3,(H,19,20,23).
What are the key properties of 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 347.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24715009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).