4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

C25H36N4OS — CID 26332588

IUPAC4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c(C)c1C
InChIInChI=1S/C25H36N4OS/c1-19-20(2)24(30-3)9-8-21(19)17-29-14-6-7-22(18-29)23-10-11-26-25(27-23)31-16-15-28-12-4-5-13-28/h8-11,22H,4-7,12-18H2,1-3H3/t22-/m0/s1
InChIKeyKVIVZUDUPUTTCK-QFIPXVFZSA-N
MW440.66 g/mol
LogP4.67
Rot. Bonds8

About 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine

4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (PubChem CID 26332588) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
PubChem CID26332588
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC Name4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
SMILESCOc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c(C)c1C
InChIInChI=1S/C25H36N4OS/c1-19-20(2)24(30-3)9-8-21(19)17-29-14-6-7-22(18-29)23-10-11-26-25(27-23)31-16-15-28-12-4-5-13-28/h8-11,22H,4-7,12-18H2,1-3H3/t22-/m0/s1
InChIKeyKVIVZUDUPUTTCK-QFIPXVFZSA-N
XLogP4.67
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45227427
4-[1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45183047
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45171577
4-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine
CID 45221993
(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylpiperidine
CID 26458710
4-ethyl-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
CID 56741932
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-N-phenylpiperidin-3-amine
CID 45174653
4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl]-5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine
CID 45174456
2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]pyrazine
CID 95833193
4-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-2-(methoxymethyl)pyrimidine
CID 71891342
3-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-1-methylpyrazolo[3,4-b]pyrazine
CID 95855386

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The IUPAC name of 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine (CID 26332588) is 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The canonical SMILES for 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is COc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)c(C)c1C.
What is the InChIKey of 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
The InChIKey is KVIVZUDUPUTTCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N4OS/c1-19-20(2)24(30-3)9-8-21(19)17-29-14-6-7-22(18-29)23-10-11-26-25(27-23)31-16-15-28-12-4-5-13-28/h8-11,22H,4-7,12-18H2,1-3H3/t22-/m0/s1.
What are the key properties of 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine?
4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine has a molecular weight of 440.66 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ylethylsulfanyl)pyrimidine is sourced from PubChem (CID 26332588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).