N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide

C26H30ClN5O2 — CID 166597088

IUPACN-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCCCc1nc(Nc2cccc(NC(C)=O)c2)cc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C26H30ClN5O2/c1-3-5-24-30-25(29-21-7-4-6-20(16-21)28-18(2)33)17-26(31-24)32-14-12-23(13-15-32)34-22-10-8-19(27)9-11-22/h4,6-11,16-17,23H,3,5,12-15H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeySHONBCYRAQHWAG-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.83
Rot. Bonds8

About N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 166597088) has the molecular formula C26H30ClN5O2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID166597088
Molecular FormulaC26H30ClN5O2
Molecular Weight480.01 g/mol
Exact Mass479.21
IUPAC NameN-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCCCc1nc(Nc2cccc(NC(C)=O)c2)cc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C26H30ClN5O2/c1-3-5-24-30-25(29-21-7-4-6-20(16-21)28-18(2)33)17-26(31-24)32-14-12-23(13-15-32)34-22-10-8-19(27)9-11-22/h4,6-11,16-17,23H,3,5,12-15H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeySHONBCYRAQHWAG-UHFFFAOYSA-N
XLogP5.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide (CID 166597088) is N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide is CCCc1nc(Nc2cccc(NC(C)=O)c2)cc(N2CCC(Oc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is SHONBCYRAQHWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2/c1-3-5-24-30-25(29-21-7-4-6-20(16-21)28-18(2)33)17-26(31-24)32-14-12-23(13-15-32)34-22-10-8-19(27)9-11-22/h4,6-11,16-17,23H,3,5,12-15H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 480.01 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-(4-chlorophenoxy)piperidin-1-yl]-2-propylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166597088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).