4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline

C31H28ClN5O2 — CID 164628255

IUPAC4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C31H28ClN5O2/c1-38-24-8-3-21(4-9-24)27-20-28(22-5-10-25(39-2)11-6-22)35-31(34-27)37-17-15-36(16-18-37)30-13-14-33-29-19-23(32)7-12-26(29)30/h3-14,19-20H,15-18H2,1-2H3
InChIKeyATZYBFHGNHCUFX-UHFFFAOYSA-N
MW538.05 g/mol
LogP6.36
Rot. Bonds6

About 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline

4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline (PubChem CID 164628255) has the molecular formula C31H28ClN5O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline.

Molecular Properties

Compound Name4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
PubChem CID164628255
Molecular FormulaC31H28ClN5O2
Molecular Weight538.05 g/mol
Exact Mass537.19
IUPAC Name4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C31H28ClN5O2/c1-38-24-8-3-21(4-9-24)27-20-28(22-5-10-25(39-2)11-6-22)35-31(34-27)37-17-15-36(16-18-37)30-13-14-33-29-19-23(32)7-12-26(29)30/h3-14,19-20H,15-18H2,1-2H3
InChIKeyATZYBFHGNHCUFX-UHFFFAOYSA-N
XLogP6.36
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
The IUPAC name of 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline (CID 164628255) is 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline.
What is the SMILES notation for 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
The canonical SMILES for 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline is COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1.
What is the InChIKey of 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
The InChIKey is ATZYBFHGNHCUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2/c1-38-24-8-3-21(4-9-24)27-20-28(22-5-10-25(39-2)11-6-22)35-31(34-27)37-17-15-36(16-18-37)30-13-14-33-29-19-23(32)7-12-26(29)30/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline has a molecular weight of 538.05 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline is sourced from PubChem (CID 164628255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).