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

C26H31ClN4O — CID 58199632

IUPAC2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
SMILESCOc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl
InChIInChI=1S/C26H31ClN4O/c1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20/h3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3/t19-/m0/s1
InChIKeyMLMPUBMMQFBAML-IBGZPJMESA-N
MW451.01 g/mol
LogP4.77
Rot. Bonds8

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

2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine (PubChem CID 58199632) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
PubChem CID58199632
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine
SMILESCOc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl
InChIInChI=1S/C26H31ClN4O/c1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20/h3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3/t19-/m0/s1
InChIKeyMLMPUBMMQFBAML-IBGZPJMESA-N
XLogP4.77
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The IUPAC name of 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine (CID 58199632) is 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The canonical SMILES for 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine is COc1ccc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)cc1Cl.
What is the InChIKey of 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The InChIKey is MLMPUBMMQFBAML-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-19-17-28-13-14-31(19)18-21-6-3-7-22(15-21)24-11-12-29-26(30-24)8-4-5-20-9-10-25(32-2)23(27)16-20/h3,6-7,9-12,15-16,19,28H,4-5,8,13-14,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine?
2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine has a molecular weight of 451.01 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-methoxyphenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 58199632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).