2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C21H28N4O2S — CID 139610346

IUPAC2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCOc2cccc(CN3CCCCC3)c2)nc2c1CSC2
InChIInChI=1S/C21H28N4O2S/c26-20-18-14-28-15-19(18)23-21(24-20)22-8-5-11-27-17-7-4-6-16(12-17)13-25-9-2-1-3-10-25/h4,6-7,12H,1-3,5,8-11,13-15H2,(H2,22,23,24,26)
InChIKeyRCPSQKCRPNRRGW-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.38
Rot. Bonds8

About 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 139610346) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID139610346
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCOc2cccc(CN3CCCCC3)c2)nc2c1CSC2
InChIInChI=1S/C21H28N4O2S/c26-20-18-14-28-15-19(18)23-21(24-20)22-8-5-11-27-17-7-4-6-16(12-17)13-25-9-2-1-3-10-25/h4,6-7,12H,1-3,5,8-11,13-15H2,(H2,22,23,24,26)
InChIKeyRCPSQKCRPNRRGW-UHFFFAOYSA-N
XLogP3.38
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 139610346) is 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is O=c1[nH]c(NCCCOc2cccc(CN3CCCCC3)c2)nc2c1CSC2.
What is the InChIKey of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is RCPSQKCRPNRRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c26-20-18-14-28-15-19(18)23-21(24-20)22-8-5-11-27-17-7-4-6-16(12-17)13-25-9-2-1-3-10-25/h4,6-7,12H,1-3,5,8-11,13-15H2,(H2,22,23,24,26).
What are the key properties of 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 400.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 139610346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).