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

C21H23N3OS — CID 78822202

IUPAC2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(CC=C)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H23N3OS/c1-5-11-24(12-6-2)13-17-22-20(25)19-18(15(4)26-21(19)23-17)16-9-7-14(3)8-10-16/h5-10H,1-2,11-13H2,3-4H3,(H,22,23,25)
InChIKeySHPVKPRUJJABKF-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.44
Rot. Bonds7

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

2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 78822202) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID78822202
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCN(CC=C)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H23N3OS/c1-5-11-24(12-6-2)13-17-22-20(25)19-18(15(4)26-21(19)23-17)16-9-7-14(3)8-10-16/h5-10H,1-2,11-13H2,3-4H3,(H,22,23,25)
InChIKeySHPVKPRUJJABKF-UHFFFAOYSA-N
XLogP4.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 31994407
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
3-[furan-2-ylmethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]propanenitrile
CID 78821101
6-methyl-5-(4-methylphenyl)-2-(thiophen-2-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78838459
6-methyl-5-(4-methylphenyl)-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 43016277
2-[[2-hydroxyhex-5-enyl(prop-2-enyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24715009
6-methyl-5-(4-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 112784274
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7932967
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[ethyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide
CID 41089609
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987
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
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 78822202) is 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is C=CCN(CC=C)Cc1nc2sc(C)c(-c3ccc(C)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SHPVKPRUJJABKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-5-11-24(12-6-2)13-17-22-20(25)19-18(15(4)26-21(19)23-17)16-9-7-14(3)8-10-16/h5-10H,1-2,11-13H2,3-4H3,(H,22,23,25).
What are the key properties of 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 365.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 78822202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).