4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine

C23H23ClN4O2 — CID 95797414

IUPAC4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine
SMILESCc1ncc(-c2ccncc2)c([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1
InChIInChI=1S/C23H23ClN4O2/c1-15-26-11-19(16-4-6-25-7-5-16)23(27-15)17-3-2-8-28(12-17)13-18-9-21-22(10-20(18)24)30-14-29-21/h4-7,9-11,17H,2-3,8,12-14H2,1H3/t17-/m0/s1
InChIKeyQNMYECPYXQZAPB-KRWDZBQOSA-N
MW422.92 g/mol
LogP4.61
Rot. Bonds4

About 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine

4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine (PubChem CID 95797414) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine
PubChem CID95797414
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine
SMILESCc1ncc(-c2ccncc2)c([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1
InChIInChI=1S/C23H23ClN4O2/c1-15-26-11-19(16-4-6-25-7-5-16)23(27-15)17-3-2-8-28(12-17)13-18-9-21-22(10-20(18)24)30-14-29-21/h4-7,9-11,17H,2-3,8,12-14H2,1H3/t17-/m0/s1
InChIKeyQNMYECPYXQZAPB-KRWDZBQOSA-N
XLogP4.61
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-5-pyridin-4-yl-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 110213955
4-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine
CID 110213966
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45184772
1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16669558
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
1-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 16669953
2-[3-[(3R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]ethanol
CID 126435985
(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 28738720
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148
4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45167284
5-methoxy-2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 45209028
4-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 26344939

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine (CID 95797414) is 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine is Cc1ncc(-c2ccncc2)c([C@H]2CCCN(Cc3cc4c(cc3Cl)OCO4)C2)n1.
What is the InChIKey of 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine?
The InChIKey is QNMYECPYXQZAPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15-26-11-19(16-4-6-25-7-5-16)23(27-15)17-3-2-8-28(12-17)13-18-9-21-22(10-20(18)24)30-14-29-21/h4-7,9-11,17H,2-3,8,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine?
4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine has a molecular weight of 422.92 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine is sourced from PubChem (CID 95797414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).