5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C20H31ClN4O3S — CID 71523029

IUPAC5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C20H31ClN4O3S/c1-29(26,27)25-9-4-18(5-10-25)28-11-6-16-12-19(16)15-2-7-24(8-3-15)20-22-13-17(21)14-23-20/h13-16,18-19H,2-12H2,1H3/t16-,19-/m1/s1
InChIKeyIHXVXLUQHYQPRK-VQIMIIECSA-N
MW443.01 g/mol
LogP2.81
Rot. Bonds7

About 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 71523029) has the molecular formula C20H31ClN4O3S and a molecular weight of 443.01 g/mol. Its IUPAC name is 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID71523029
Molecular FormulaC20H31ClN4O3S
Molecular Weight443.01 g/mol
Exact Mass442.18
IUPAC Name5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C20H31ClN4O3S/c1-29(26,27)25-9-4-18(5-10-25)28-11-6-16-12-19(16)15-2-7-24(8-3-15)20-22-13-17(21)14-23-20/h13-16,18-19H,2-12H2,1H3/t16-,19-/m1/s1
InChIKeyIHXVXLUQHYQPRK-VQIMIIECSA-N
XLogP2.81
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 71523029) is 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CS(=O)(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is IHXVXLUQHYQPRK-VQIMIIECSA-N. The full InChI is InChI=1S/C20H31ClN4O3S/c1-29(26,27)25-9-4-18(5-10-25)28-11-6-16-12-19(16)15-2-7-24(8-3-15)20-22-13-17(21)14-23-20/h13-16,18-19H,2-12H2,1H3/t16-,19-/m1/s1.
What are the key properties of 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 443.01 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(1R,2S)-2-[2-(1-methylsulfonylpiperidin-4-yl)oxyethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 71523029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).