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

C18H20ClN3O4 — CID 135155015

IUPAC[4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20ClN3O4/c1-11-17(19)20-16(9-23)21-18(11)22-6-4-12(5-7-22)26-13-2-3-14-15(8-13)25-10-24-14/h2-3,8,12,23H,4-7,9-10H2,1H3
InChIKeyCGJSVHSAUTZTFZ-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.71
Rot. Bonds4

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

[4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol (PubChem CID 135155015) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol.

Molecular Properties

Compound Name[4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol
PubChem CID135155015
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name[4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol
SMILESCc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20ClN3O4/c1-11-17(19)20-16(9-23)21-18(11)22-6-4-12(5-7-22)26-13-2-3-14-15(8-13)25-10-24-14/h2-3,8,12,23H,4-7,9-10H2,1H3
InChIKeyCGJSVHSAUTZTFZ-UHFFFAOYSA-N
XLogP2.71
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol?
The IUPAC name of [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol (CID 135155015) is [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol.
What is the SMILES notation for [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol?
The canonical SMILES for [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol is Cc1c(Cl)nc(CO)nc1N1CCC(Oc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol?
The InChIKey is CGJSVHSAUTZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-11-17(19)20-16(9-23)21-18(11)22-6-4-12(5-7-22)26-13-2-3-14-15(8-13)25-10-24-14/h2-3,8,12,23H,4-7,9-10H2,1H3.
What are the key properties of [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol?
[4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol has a molecular weight of 377.83 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]-6-chloro-5-methylpyrimidin-2-yl]methanol is sourced from PubChem (CID 135155015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).