1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione

C22H23ClN4O3 — CID 164624224

IUPAC1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CCN(Cc3cc(Oc4cccc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-6-9-26(10-7-18)14-17-12-20(5-8-24-17)30-19-4-2-3-16(23)11-19/h2-5,8,11-13,18H,6-7,9-10,14H2,1H3,(H,25,28,29)
InChIKeyJRDUGOGZIRVWRZ-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.52
Rot. Bonds5

About 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione

1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 164624224) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione
PubChem CID164624224
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C2CCN(Cc3cc(Oc4cccc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-6-9-26(10-7-18)14-17-12-20(5-8-24-17)30-19-4-2-3-16(23)11-19/h2-5,8,11-13,18H,6-7,9-10,14H2,1H3,(H,25,28,29)
InChIKeyJRDUGOGZIRVWRZ-UHFFFAOYSA-N
XLogP3.52
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione (CID 164624224) is 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CCN(Cc3cc(Oc4cccc(Cl)c4)ccn3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JRDUGOGZIRVWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-6-9-26(10-7-18)14-17-12-20(5-8-24-17)30-19-4-2-3-16(23)11-19/h2-5,8,11-13,18H,6-7,9-10,14H2,1H3,(H,25,28,29).
What are the key properties of 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione?
1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 426.90 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(3-chlorophenoxy)-2-pyridinyl]methyl]piperidin-4-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 164624224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).