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

C23H23N5O2S — CID 121313585

IUPAC3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cncnc1)C3
InChIInChI=1S/C23H23N5O2S/c1-30-19-5-3-2-4-16(19)12-28-14-27-22-21(23(28)29)18-7-6-17(8-20(18)31-22)26-11-15-9-24-13-25-10-15/h2-5,9-10,13-14,17,26H,6-8,11-12H2,1H3
InChIKeyPUJONPARVFEJNP-UHFFFAOYSA-N
MW433.54 g/mol
LogP2.95
Rot. Bonds6

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

3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 121313585) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID121313585
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cncnc1)C3
InChIInChI=1S/C23H23N5O2S/c1-30-19-5-3-2-4-16(19)12-28-14-27-22-21(23(28)29)18-7-6-17(8-20(18)31-22)26-11-15-9-24-13-25-10-15/h2-5,9-10,13-14,17,26H,6-8,11-12H2,1H3
InChIKeyPUJONPARVFEJNP-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 121313585) is 3-[(2-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-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cncnc1)C3.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PUJONPARVFEJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-30-19-5-3-2-4-16(19)12-28-14-27-22-21(23(28)29)18-7-6-17(8-20(18)31-22)26-11-15-9-24-13-25-10-15/h2-5,9-10,13-14,17,26H,6-8,11-12H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(2-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-[(2-methoxyphenyl)methyl]-7-(pyrimidin-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).