3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H23N5O2S — CID 121313521

IUPAC3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2cncnc2)C4)c1
InChIInChI=1S/C23H23N5O2S/c1-30-18-4-2-3-15(7-18)12-28-14-27-22-21(23(28)29)19-6-5-17(8-20(19)31-22)26-11-16-9-24-13-25-10-16/h2-4,7,9-10,13-14,17,26H,5-6,8,11-12H2,1H3
InChIKeyPGVUCMZQVOWYQL-UHFFFAOYSA-N
MW433.54 g/mol
LogP2.95
Rot. Bonds6

About 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313521) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313521
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2cncnc2)C4)c1
InChIInChI=1S/C23H23N5O2S/c1-30-18-4-2-3-15(7-18)12-28-14-27-22-21(23(28)29)19-6-5-17(8-20(19)31-22)26-11-16-9-24-13-25-10-16/h2-4,7,9-10,13-14,17,26H,5-6,8,11-12H2,1H3
InChIKeyPGVUCMZQVOWYQL-UHFFFAOYSA-N
XLogP2.95
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127026710
3-[(3-methoxyphenyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[2,3-d]pyrimidin-4-one
CID 156012925
6-(2-Amino-4-pyridinyl)-3-[(3-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 156021995
3-((2-methoxynaphthalen-1-yl)methyl)-7-((pyridin-3-ylmethyl)amino)-5,6,7,8-tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4(3H)-one
CID 45168044
3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492992
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525942
2-(3-Methoxyphenyl)-4-((S)-piperidin-3-ylamino)thieno[3,2-C]pyridine-7-carboxamide
CID 52946076
3-methoxy-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025791
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162666035
3-[(2-Methoxynaphthalen-1-yl)methyl]-7-(2-pyridin-4-ylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313574
3-[(2-Methoxynaphthalen-1-yl)methyl]-7-(pyridin-4-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313577
N-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 44525971

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313521) is 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cccc(Cn2cnc3sc4c(c3c2=O)CCC(NCc2cncnc2)C4)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PGVUCMZQVOWYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-30-18-4-2-3-15(7-18)12-28-14-27-22-21(23(28)29)19-6-5-17(8-20(19)31-22)26-11-16-9-24-13-25-10-16/h2-4,7,9-10,13-14,17,26H,5-6,8,11-12H2,1H3.
What are the key properties of 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 433.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).