2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C23H29N3O3S — CID 42840096

IUPAC2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN(CC(C)O)C4CCCCC4)[nH]c(=O)c23)c1
InChIInChI=1S/C23H29N3O3S/c1-15(27)12-26(17-8-4-3-5-9-17)13-20-24-22(28)21-19(14-30-23(21)25-20)16-7-6-10-18(11-16)29-2/h6-7,10-11,14-15,17,27H,3-5,8-9,12-13H2,1-2H3,(H,24,25,28)
InChIKeyPZAKMLNCIWJCKQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.18
Rot. Bonds7

About 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42840096) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42840096
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN(CC(C)O)C4CCCCC4)[nH]c(=O)c23)c1
InChIInChI=1S/C23H29N3O3S/c1-15(27)12-26(17-8-4-3-5-9-17)13-20-24-22(28)21-19(14-30-23(21)25-20)16-7-6-10-18(11-16)29-2/h6-7,10-11,14-15,17,27H,3-5,8-9,12-13H2,1-2H3,(H,24,25,28)
InChIKeyPZAKMLNCIWJCKQ-UHFFFAOYSA-N
XLogP4.18
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[cyclohexyl-[(2R)-2-hydroxyhex-5-enyl]amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93196155
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-[[cyclohexyl-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195190
2-[[(2-hydroxy-3-methoxypropyl)-(2-methylpropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840081
5-(3-chlorophenyl)-2-[[cyclopropyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839675
2-[[cyclohexyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(3,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018093
2-[[(2-hydroxy-3-prop-2-ynoxypropyl)-propan-2-ylamino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42840091
2-[[cyclohexyl-(2-hydroxy-3-methoxypropyl)amino]methyl]-5-(2,5-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018546
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 33358561
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-(2-morpholin-4-ylethyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018238

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42840096) is 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2csc3nc(CN(CC(C)O)C4CCCCC4)[nH]c(=O)c23)c1.
What is the InChIKey of 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PZAKMLNCIWJCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-15(27)12-26(17-8-4-3-5-9-17)13-20-24-22(28)21-19(14-30-23(21)25-20)16-7-6-10-18(11-16)29-2/h6-7,10-11,14-15,17,27H,3-5,8-9,12-13H2,1-2H3,(H,24,25,28).
What are the key properties of 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(2-hydroxypropyl)amino]methyl]-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42840096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).