2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

C24H26Cl2N4O — CID 58199893

IUPAC2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1c(Cl)cc(CCCc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1Cl
InChIInChI=1S/C24H26Cl2N4O/c25-20-13-16(14-21(26)24(20)31)3-1-6-23-28-12-9-22(30-23)17-4-2-5-19(15-17)29-18-7-10-27-11-8-18/h2,4-5,9,12-15,18,27,29,31H,1,3,6-8,10-11H2
InChIKeyXOQPHROLRAOBLK-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.50
Rot. Bonds7

About 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199893) has the molecular formula C24H26Cl2N4O and a molecular weight of 457.41 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199893
Molecular FormulaC24H26Cl2N4O
Molecular Weight457.41 g/mol
Exact Mass456.15
IUPAC Name2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1c(Cl)cc(CCCc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1Cl
InChIInChI=1S/C24H26Cl2N4O/c25-20-13-16(14-21(26)24(20)31)3-1-6-23-28-12-9-22(30-23)17-4-2-5-19(15-17)29-18-7-10-27-11-8-18/h2,4-5,9,12-15,18,27,29,31H,1,3,6-8,10-11H2
InChIKeyXOQPHROLRAOBLK-UHFFFAOYSA-N
XLogP5.50
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199893) is 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is Oc1c(Cl)cc(CCCc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is XOQPHROLRAOBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O/c25-20-13-16(14-21(26)24(20)31)3-1-6-23-28-12-9-22(30-23)17-4-2-5-19(15-17)29-18-7-10-27-11-8-18/h2,4-5,9,12-15,18,27,29,31H,1,3,6-8,10-11H2.
What are the key properties of 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 457.41 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).