2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone

C23H31ClN6O — CID 54584942

IUPAC2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1
InChIInChI=1S/C23H31ClN6O/c24-20-6-4-19(5-7-20)8-10-25-23-26-11-9-21(27-23)29-16-14-28(15-17-29)18-22(31)30-12-2-1-3-13-30/h4-7,9,11H,1-3,8,10,12-18H2,(H,25,26,27)
InChIKeyUGDOVVZYCODAOQ-UHFFFAOYSA-N
MW443.00 g/mol
LogP2.92
Rot. Bonds7

About 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 54584942) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID54584942
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1
InChIInChI=1S/C23H31ClN6O/c24-20-6-4-19(5-7-20)8-10-25-23-26-11-9-21(27-23)29-16-14-28(15-17-29)18-22(31)30-12-2-1-3-13-30/h4-7,9,11H,1-3,8,10,12-18H2,(H,25,26,27)
InChIKeyUGDOVVZYCODAOQ-UHFFFAOYSA-N
XLogP2.92
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone (CID 54584942) is 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is UGDOVVZYCODAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O/c24-20-6-4-19(5-7-20)8-10-25-23-26-11-9-21(27-23)29-16-14-28(15-17-29)18-22(31)30-12-2-1-3-13-30/h4-7,9,11H,1-3,8,10,12-18H2,(H,25,26,27).
What are the key properties of 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 443.00 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 54584942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).