2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C26H31ClN4O2 — CID 58199774

IUPAC2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCOc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)c(Cl)c2)n1
InChIInChI=1S/C26H31ClN4O2/c1-18-16-28-12-13-31(18)17-20-7-9-25(33-2)21(14-20)23-10-11-29-26(30-23)5-3-4-19-6-8-24(32)22(27)15-19/h6-11,14-15,18,28,32H,3-5,12-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyJJFCVMGHIQYPNY-SFHVURJKSA-N
MW467.01 g/mol
LogP4.48
Rot. Bonds8

About 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199774) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199774
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCOc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)c(Cl)c2)n1
InChIInChI=1S/C26H31ClN4O2/c1-18-16-28-12-13-31(18)17-20-7-9-25(33-2)21(14-20)23-10-11-29-26(30-23)5-3-4-19-6-8-24(32)22(27)15-19/h6-11,14-15,18,28,32H,3-5,12-13,16-17H2,1-2H3/t18-/m0/s1
InChIKeyJJFCVMGHIQYPNY-SFHVURJKSA-N
XLogP4.48
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199774) is 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is COc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2ccc(O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is JJFCVMGHIQYPNY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-18-16-28-12-13-31(18)17-20-7-9-25(33-2)21(14-20)23-10-11-29-26(30-23)5-3-4-19-6-8-24(32)22(27)15-19/h6-11,14-15,18,28,32H,3-5,12-13,16-17H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 467.01 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[2-methoxy-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).