[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone

C23H23ClN4O2 — CID 54580035

IUPAC[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c1
InChIInChI=1S/C23H23ClN4O2/c1-30-20-4-2-3-17(15-20)22(29)28-13-10-19(11-14-28)26-23-25-12-9-21(27-23)16-5-7-18(24)8-6-16/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,25,26,27)
InChIKeyVMDLEJJFNOBEDY-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.52
Rot. Bonds5

About [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone

[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 54580035) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID54580035
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c1
InChIInChI=1S/C23H23ClN4O2/c1-30-20-4-2-3-17(15-20)22(29)28-13-10-19(11-14-28)26-23-25-12-9-21(27-23)16-5-7-18(24)8-6-16/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,25,26,27)
InChIKeyVMDLEJJFNOBEDY-UHFFFAOYSA-N
XLogP4.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 54580035) is [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(Nc3nccc(-c4ccc(Cl)cc4)n3)CC2)c1.
What is the InChIKey of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is VMDLEJJFNOBEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-30-20-4-2-3-17(15-20)22(29)28-13-10-19(11-14-28)26-23-25-12-9-21(27-23)16-5-7-18(24)8-6-16/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,25,26,27).
What are the key properties of [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone?
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 422.92 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 54580035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).