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

C25H29ClN4O — CID 58199746

IUPAC2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C25H29ClN4O/c1-18-16-27-12-13-30(18)17-20-5-2-6-21(14-20)23-10-11-28-25(29-23)7-3-4-19-8-9-24(31)22(26)15-19/h2,5-6,8-11,14-15,18,27,31H,3-4,7,12-13,16-17H2,1H3/t18-/m0/s1
InChIKeyOKWBCYZACSRIQE-SFHVURJKSA-N
MW436.99 g/mol
LogP4.47
Rot. Bonds7

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

2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199746) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199746
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1
InChIInChI=1S/C25H29ClN4O/c1-18-16-27-12-13-30(18)17-20-5-2-6-21(14-20)23-10-11-28-25(29-23)7-3-4-19-8-9-24(31)22(26)15-19/h2,5-6,8-11,14-15,18,27,31H,3-4,7,12-13,16-17H2,1H3/t18-/m0/s1
InChIKeyOKWBCYZACSRIQE-SFHVURJKSA-N
XLogP4.47
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199746) is 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is C[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.
What is the InChIKey of 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is OKWBCYZACSRIQE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18-16-27-12-13-30(18)17-20-5-2-6-21(14-20)23-10-11-28-25(29-23)7-3-4-19-8-9-24(31)22(26)15-19/h2,5-6,8-11,14-15,18,27,31H,3-4,7,12-13,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 436.99 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).