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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Related Compounds

4-(2-Amino-4-phenylpyrimidin-5-yl)-2-chlorophenol
CID 134143159
2-Chloro-4-[2-[(4-hydroxycyclohexyl)amino]-4-phenylpyrimidin-5-yl]phenol
CID 134144288
4-(Benzylamino)-2-{[2-(3,5-dichloro-4-hydroxyphenyl)ethyl]amino}pyrimidine-5-carboxamide
CID 10071438
4-[4-(4-Chlorophenyl)-2-pyrimidinyl]benzenol
CID 1475109
4-[4-(2,4-Dichlorophenyl)-2-pyrimidinyl]benzenol
CID 1479928
2-((3-Chloro-4-hydroxyphenethyl)amino)-4-(m-tolylamino)pyrimidine-5-carboxamide
CID 44422662
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
2-[(E)-{2-[2-(benzylamino)-6-methylpyrimidin-3-ium-4-yl]hydrazinylidene}methyl]-4,6-dichlorophenolate
CID 135650806
N4-(3-tert-butylphenyl)-N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060685
N2,N4-bis-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22061053
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
2-Chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199646

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).