(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C18H18ClFN4O2 — CID 137222470

IUPAC(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2c(F)cccc2Cl)c2c(nc(N3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H18ClFN4O2/c19-11-5-4-6-12(20)14(11)10-9-13(25)21-16-15(10)17(26)23-18(22-16)24-7-2-1-3-8-24/h4-6,10H,1-3,7-9H2,(H2,21,22,23,25,26)/t10-/m0/s1
InChIKeyXQNXLWQBURJQPG-JTQLQIEISA-N
MW376.82 g/mol
LogP3.03
Rot. Bonds2

About (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 137222470) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID137222470
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1C[C@@H](c2c(F)cccc2Cl)c2c(nc(N3CCCCC3)[nH]c2=O)N1
InChIInChI=1S/C18H18ClFN4O2/c19-11-5-4-6-12(20)14(11)10-9-13(25)21-16-15(10)17(26)23-18(22-16)24-7-2-1-3-8-24/h4-6,10H,1-3,7-9H2,(H2,21,22,23,25,26)/t10-/m0/s1
InChIKeyXQNXLWQBURJQPG-JTQLQIEISA-N
XLogP3.03
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 137222470) is (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1C[C@@H](c2c(F)cccc2Cl)c2c(nc(N3CCCCC3)[nH]c2=O)N1.
What is the InChIKey of (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is XQNXLWQBURJQPG-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c19-11-5-4-6-12(20)14(11)10-9-13(25)21-16-15(10)17(26)23-18(22-16)24-7-2-1-3-8-24/h4-6,10H,1-3,7-9H2,(H2,21,22,23,25,26)/t10-/m0/s1.
What are the key properties of (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 376.82 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-chloro-6-fluorophenyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 137222470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).