7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

C21H23FN4O2 — CID 95834526

IUPAC7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@@H]3CCCCN3Cc3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C21H23FN4O2/c1-24-19-16(20(27)25(2)21(24)28)10-11-17(23-19)18-5-3-4-12-26(18)13-14-6-8-15(22)9-7-14/h6-11,18H,3-5,12-13H2,1-2H3/t18-/m0/s1
InChIKeyTUHKRROGAXYMSN-SFHVURJKSA-N
MW382.44 g/mol
LogP2.50
Rot. Bonds3

About 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 95834526) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID95834526
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@@H]3CCCCN3Cc3ccc(F)cc3)nc2n(C)c1=O
InChIInChI=1S/C21H23FN4O2/c1-24-19-16(20(27)25(2)21(24)28)10-11-17(23-19)18-5-3-4-12-26(18)13-14-6-8-15(22)9-7-14/h6-11,18H,3-5,12-13H2,1-2H3/t18-/m0/s1
InChIKeyTUHKRROGAXYMSN-SFHVURJKSA-N
XLogP2.50
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 95834526) is 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2ccc([C@@H]3CCCCN3Cc3ccc(F)cc3)nc2n(C)c1=O.
What is the InChIKey of 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is TUHKRROGAXYMSN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-24-19-16(20(27)25(2)21(24)28)10-11-17(23-19)18-5-3-4-12-26(18)13-14-6-8-15(22)9-7-14/h6-11,18H,3-5,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 382.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 95834526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).