5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C24H31N3O3S — CID 71136247

IUPAC5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(C4CC4)cn3)CC2)cc1
InChIInChI=1S/C24H31N3O3S/c1-31(28,29)22-6-2-17(3-7-22)15-30-16-20-12-23(20)19-8-10-27(11-9-19)24-25-13-21(14-26-24)18-4-5-18/h2-3,6-7,13-14,18-20,23H,4-5,8-12,15-16H2,1H3/t20-,23+/m0/s1
InChIKeyFNNNAZQDMQUCCX-NZQKXSOJSA-N
MW441.60 g/mol
LogP3.83
Rot. Bonds8

About 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71136247) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71136247
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(C4CC4)cn3)CC2)cc1
InChIInChI=1S/C24H31N3O3S/c1-31(28,29)22-6-2-17(3-7-22)15-30-16-20-12-23(20)19-8-10-27(11-9-19)24-25-13-21(14-26-24)18-4-5-18/h2-3,6-7,13-14,18-20,23H,4-5,8-12,15-16H2,1H3/t20-,23+/m0/s1
InChIKeyFNNNAZQDMQUCCX-NZQKXSOJSA-N
XLogP3.83
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71136247) is 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(C4CC4)cn3)CC2)cc1.
What is the InChIKey of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is FNNNAZQDMQUCCX-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-31(28,29)22-6-2-17(3-7-22)15-30-16-20-12-23(20)19-8-10-27(11-9-19)24-25-13-21(14-26-24)18-4-5-18/h2-3,6-7,13-14,18-20,23H,4-5,8-12,15-16H2,1H3/t20-,23+/m0/s1.
What are the key properties of 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 441.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71136247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).