2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H17F2N3O3S — CID 136666817

IUPAC2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)nc2c1CCN(S(=O)(=O)Cc1cccc(F)c1)C2
InChIInChI=1S/C20H17F2N3O3S/c21-15-6-4-14(5-7-15)19-23-18-11-25(9-8-17(18)20(26)24-19)29(27,28)12-13-2-1-3-16(22)10-13/h1-7,10H,8-9,11-12H2,(H,23,24,26)
InChIKeyJBRYOXADSKQZBS-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.60
Rot. Bonds4

About 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136666817) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136666817
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)nc2c1CCN(S(=O)(=O)Cc1cccc(F)c1)C2
InChIInChI=1S/C20H17F2N3O3S/c21-15-6-4-14(5-7-15)19-23-18-11-25(9-8-17(18)20(26)24-19)29(27,28)12-13-2-1-3-16(22)10-13/h1-7,10H,8-9,11-12H2,(H,23,24,26)
InChIKeyJBRYOXADSKQZBS-UHFFFAOYSA-N
XLogP2.60
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136666817) is 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(F)cc2)nc2c1CCN(S(=O)(=O)Cc1cccc(F)c1)C2.
What is the InChIKey of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is JBRYOXADSKQZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c21-15-6-4-14(5-7-15)19-23-18-11-25(9-8-17(18)20(26)24-19)29(27,28)12-13-2-1-3-16(22)10-13/h1-7,10H,8-9,11-12H2,(H,23,24,26).
What are the key properties of 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 417.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136666817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).