[4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone

C25H28N4O2S — CID 46050417

IUPAC[4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)c2cccs2)CC3)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-5-7-19(8-6-17)31-23-20-16-29(24(30)22-4-3-15-32-22)14-11-21(20)26-25(27-23)28-12-9-18(2)10-13-28/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyOTUXKIIWYYNAKB-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.07
Rot. Bonds4

About [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone

[4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone (PubChem CID 46050417) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
PubChem CID46050417
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name[4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)c2cccs2)CC3)cc1
InChIInChI=1S/C25H28N4O2S/c1-17-5-7-19(8-6-17)31-23-20-16-29(24(30)22-4-3-15-32-22)14-11-21(20)26-25(27-23)28-12-9-18(2)10-13-28/h3-8,15,18H,9-14,16H2,1-2H3
InChIKeyOTUXKIIWYYNAKB-UHFFFAOYSA-N
XLogP5.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 46050324
[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 42855456
[4-(2-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 42871142
(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855415
furan-2-yl-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050277
[4-(3-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methoxyphenyl)methanone
CID 46073555
benzyl 2-(4-methylpiperidin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050415
[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxyphenyl)methanone
CID 42855494
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 46050646
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073635
[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-nitrophenyl)methanone
CID 46050332

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone (CID 46050417) is [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone is Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)c2cccs2)CC3)cc1.
What is the InChIKey of [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone?
The InChIKey is OTUXKIIWYYNAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-5-7-19(8-6-17)31-23-20-16-29(24(30)22-4-3-15-32-22)14-11-21(20)26-25(27-23)28-12-9-18(2)10-13-28/h3-8,15,18H,9-14,16H2,1-2H3.
What are the key properties of [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone?
[4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone has a molecular weight of 448.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46050417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).