5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

C23H37ClN4OS — CID 126694034

IUPAC5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCC(C)SN1CCC(COCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H37ClN4OS/c1-17(2)30-28-10-3-18(4-11-28)16-29-12-7-20-13-22(20)19-5-8-27(9-6-19)23-25-14-21(24)15-26-23/h14-15,17-20,22H,3-13,16H2,1-2H3
InChIKeyYVFHAJHESCISSI-UHFFFAOYSA-N
MW453.10 g/mol
LogP5.16
Rot. Bonds9

About 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 126694034) has the molecular formula C23H37ClN4OS and a molecular weight of 453.10 g/mol. Its IUPAC name is 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
PubChem CID126694034
Molecular FormulaC23H37ClN4OS
Molecular Weight453.10 g/mol
Exact Mass452.24
IUPAC Name5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
SMILESCC(C)SN1CCC(COCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C23H37ClN4OS/c1-17(2)30-28-10-3-18(4-11-28)16-29-12-7-20-13-22(20)19-5-8-27(9-6-19)23-25-14-21(24)15-26-23/h14-15,17-20,22H,3-13,16H2,1-2H3
InChIKeyYVFHAJHESCISSI-UHFFFAOYSA-N
XLogP5.16
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.10
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 149056100
5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 126694219
5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 123773240
5-chloro-2-[4-[2-[2-(2-methyl-1-piperidin-4-ylpropoxy)ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 123172795
2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 124563475
2-[(2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethanol
CID 126694308
1-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 71523293
5-chloro-2-[4-[(1R,2S)-2-(2-pyridin-3-yloxyethyl)cyclopropyl]piperidin-1-yl]pyrimidine
CID 123460014
[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol
CID 89484385
4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-6-methylpyrimidin-2-amine
CID 143879586
1-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
CID 78097415
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 58128541

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine (CID 126694034) is 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is CC(C)SN1CCC(COCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
The InChIKey is YVFHAJHESCISSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClN4OS/c1-17(2)30-28-10-3-18(4-11-28)16-29-12-7-20-13-22(20)19-5-8-27(9-6-19)23-25-14-21(24)15-26-23/h14-15,17-20,22H,3-13,16H2,1-2H3.
What are the key properties of 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 453.10 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 126694034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).