6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H21FN4OS — CID 135947791

IUPAC6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cccn1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C20H21FN4OS/c1-27-20-22-18-8-10-24(13-17(18)19(26)23-20)12-16-3-2-9-25(16)11-14-4-6-15(21)7-5-14/h2-7,9H,8,10-13H2,1H3,(H,22,23,26)
InChIKeyMWUYGRVDPYJQTK-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.04
Rot. Bonds5

About 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947791) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947791
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(c(=O)[nH]1)CN(Cc1cccn1Cc1ccc(F)cc1)CC2
InChIInChI=1S/C20H21FN4OS/c1-27-20-22-18-8-10-24(13-17(18)19(26)23-20)12-16-3-2-9-25(16)11-14-4-6-15(21)7-5-14/h2-7,9H,8,10-13H2,1H3,(H,22,23,26)
InChIKeyMWUYGRVDPYJQTK-UHFFFAOYSA-N
XLogP3.04
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947791) is 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(c(=O)[nH]1)CN(Cc1cccn1Cc1ccc(F)cc1)CC2.
What is the InChIKey of 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MWUYGRVDPYJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-27-20-22-18-8-10-24(13-17(18)19(26)23-20)12-16-3-2-9-25(16)11-14-4-6-15(21)7-5-14/h2-7,9H,8,10-13H2,1H3,(H,22,23,26).
What are the key properties of 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 384.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).