2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C23H25ClN4O2 — CID 137268371

IUPAC2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCC(C(O)c4ccc(Cl)cc4)CC3)nc2)n1
InChIInChI=1S/C23H25ClN4O2/c1-2-19-13-21(29)27-23(26-19)17-5-8-20(25-14-17)28-11-9-16(10-12-28)22(30)15-3-6-18(24)7-4-15/h3-8,13-14,16,22,30H,2,9-12H2,1H3,(H,26,27,29)
InChIKeyUSQAMVRZOBIAFS-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.00
Rot. Bonds5

About 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 137268371) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID137268371
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCC(C(O)c4ccc(Cl)cc4)CC3)nc2)n1
InChIInChI=1S/C23H25ClN4O2/c1-2-19-13-21(29)27-23(26-19)17-5-8-20(25-14-17)28-11-9-16(10-12-28)22(30)15-3-6-18(24)7-4-15/h3-8,13-14,16,22,30H,2,9-12H2,1H3,(H,26,27,29)
InChIKeyUSQAMVRZOBIAFS-UHFFFAOYSA-N
XLogP4.00
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 137268371) is 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N3CCC(C(O)c4ccc(Cl)cc4)CC3)nc2)n1.
What is the InChIKey of 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is USQAMVRZOBIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-2-19-13-21(29)27-23(26-19)17-5-8-20(25-14-17)28-11-9-16(10-12-28)22(30)15-3-6-18(24)7-4-15/h3-8,13-14,16,22,30H,2,9-12H2,1H3,(H,26,27,29).
What are the key properties of 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 424.93 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137268371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).