[4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol

C19H22ClN3O4 — CID 135171352

IUPAC[4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H22ClN3O4/c1-12-18(20)21-17(11-24)22-19(12)23-6-4-13(5-7-23)27-14-2-3-15-16(10-14)26-9-8-25-15/h2-3,10,13,24H,4-9,11H2,1H3
InChIKeySYCLIXOZRHMGOT-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.75
Rot. Bonds4

About [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol

[4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol (PubChem CID 135171352) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
PubChem CID135171352
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H22ClN3O4/c1-12-18(20)21-17(11-24)22-19(12)23-6-4-13(5-7-23)27-14-2-3-15-16(10-14)26-9-8-25-15/h2-3,10,13,24H,4-9,11H2,1H3
InChIKeySYCLIXOZRHMGOT-UHFFFAOYSA-N
XLogP2.75
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
The IUPAC name of [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol (CID 135171352) is [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol.
What is the SMILES notation for [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
The canonical SMILES for [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
The InChIKey is SYCLIXOZRHMGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-12-18(20)21-17(11-24)22-19(12)23-6-4-13(5-7-23)27-14-2-3-15-16(10-14)26-9-8-25-15/h2-3,10,13,24H,4-9,11H2,1H3.
What are the key properties of [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol?
[4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol has a molecular weight of 391.86 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-5-methylpyrimidin-2-yl]methanol is sourced from PubChem (CID 135171352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).