4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine

C21H26N4O6S2 — CID 46701963

IUPAC4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C21H26N4O6S2/c1-14-20(30-15-8-10-25(11-9-15)33(28,29)18-5-6-18)23-13-24-21(14)31-16-2-7-19(22-12-16)32(26,27)17-3-4-17/h2,7,12-13,15,17-18H,3-6,8-11H2,1H3
InChIKeyXJANCMQIZXVJGN-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.24
Rot. Bonds8

About 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine

4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine (PubChem CID 46701963) has the molecular formula C21H26N4O6S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine.

Molecular Properties

Compound Name4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine
PubChem CID46701963
Molecular FormulaC21H26N4O6S2
Molecular Weight494.60 g/mol
Exact Mass494.13
IUPAC Name4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine
SMILESCc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1
InChIInChI=1S/C21H26N4O6S2/c1-14-20(30-15-8-10-25(11-9-15)33(28,29)18-5-6-18)23-13-24-21(14)31-16-2-7-19(22-12-16)32(26,27)17-3-4-17/h2,7,12-13,15,17-18H,3-6,8-11H2,1H3
InChIKeyXJANCMQIZXVJGN-UHFFFAOYSA-N
XLogP2.24
TPSA128.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
The IUPAC name of 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine (CID 46701963) is 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine.
What is the SMILES notation for 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
The canonical SMILES for 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine is Cc1c(Oc2ccc(S(=O)(=O)C3CC3)nc2)ncnc1OC1CCN(S(=O)(=O)C2CC2)CC1.
What is the InChIKey of 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
The InChIKey is XJANCMQIZXVJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S2/c1-14-20(30-15-8-10-25(11-9-15)33(28,29)18-5-6-18)23-13-24-21(14)31-16-2-7-19(22-12-16)32(26,27)17-3-4-17/h2,7,12-13,15,17-18H,3-6,8-11H2,1H3.
What are the key properties of 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine?
4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine has a molecular weight of 494.60 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-6-[(6-cyclopropylsulfonyl-3-pyridinyl)oxy]-5-methylpyrimidine is sourced from PubChem (CID 46701963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).