4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine

C15H15ClN2O3 — CID 80944491

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)cc(OCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)15-17-13(16)6-14(18-15)19-7-10-3-4-11-12(5-10)21-8-20-11/h3-6,9H,7-8H2,1-2H3
InChIKeyQWGVDWWJWGELTI-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.56
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine

4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine (PubChem CID 80944491) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
PubChem CID80944491
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)cc(OCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)15-17-13(16)6-14(18-15)19-7-10-3-4-11-12(5-10)21-8-20-11/h3-6,9H,7-8H2,1-2H3
InChIKeyQWGVDWWJWGELTI-UHFFFAOYSA-N
XLogP3.56
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80860215
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
6-(1,3-benzodioxol-5-ylmethoxy)-N-methylpyrazin-2-amine
CID 80859608
4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 95922877
[6-(1,3-benzodioxol-5-ylmethoxy)pyrazin-2-yl]methanamine
CID 66450197
4-chloro-6-(2-cyclopropylethoxy)-2-propan-2-ylpyrimidine
CID 106201356
4-chloro-2-propan-2-yl-6-(2,2,3,3-tetrafluoropropoxy)pyrimidine
CID 80949502
[6-(1,3-benzodioxol-5-ylmethoxy)-3,5-dichloro-2-pyridinyl]hydrazine
CID 102762731
(1S)-1-[5-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]ethanamine
CID 83127599
4-chloro-6-octoxy-2-propan-2-ylpyrimidine
CID 80948934
2-N-(1,3-benzodioxol-5-ylmethyl)-2-N-ethyl-4-N,4-N-dimethyl-6-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 133433174
5-[(2-methyl-5-propan-2-ylcyclohexen-1-yl)oxymethyl]-1,3-benzodioxole
CID 68812474

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine (CID 80944491) is 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine is CC(C)c1nc(Cl)cc(OCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine?
The InChIKey is QWGVDWWJWGELTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9(2)15-17-13(16)6-14(18-15)19-7-10-3-4-11-12(5-10)21-8-20-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine?
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine has a molecular weight of 306.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine is sourced from PubChem (CID 80944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).