3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

C18H21N3O3 — CID 91794243

IUPAC3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(C2CC(O)C2)cc(N(C)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H21N3O3/c1-11-19-15(13-6-14(22)7-13)8-18(20-11)21(2)9-12-3-4-16-17(5-12)24-10-23-16/h3-5,8,13-14,22H,6-7,9-10H2,1-2H3
InChIKeyACFNONHGGRGZOF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.39
Rot. Bonds4

About 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91794243) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91794243
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(C2CC(O)C2)cc(N(C)Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H21N3O3/c1-11-19-15(13-6-14(22)7-13)8-18(20-11)21(2)9-12-3-4-16-17(5-12)24-10-23-16/h3-5,8,13-14,22H,6-7,9-10H2,1-2H3
InChIKeyACFNONHGGRGZOF-UHFFFAOYSA-N
XLogP2.39
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (CID 91794243) is 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is Cc1nc(C2CC(O)C2)cc(N(C)Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is ACFNONHGGRGZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-19-15(13-6-14(22)7-13)8-18(20-11)21(2)9-12-3-4-16-17(5-12)24-10-23-16/h3-5,8,13-14,22H,6-7,9-10H2,1-2H3.
What are the key properties of 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 327.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91794243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).