4-(1,3-benzodioxol-5-ylmethyl)pyrimidine

C12H10N2O2 — CID 91734828

IUPAC4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
SMILESc1cc(Cc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C12H10N2O2/c1-2-11-12(16-8-15-11)6-9(1)5-10-3-4-13-7-14-10/h1-4,6-7H,5,8H2
InChIKeyJRBGDNANKQHRRK-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.80
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine

4-(1,3-benzodioxol-5-ylmethyl)pyrimidine (PubChem CID 91734828) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
PubChem CID91734828
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
SMILESc1cc(Cc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C12H10N2O2/c1-2-11-12(16-8-15-11)6-9(1)5-10-3-4-13-7-14-10/h1-4,6-7H,5,8H2
InChIKeyJRBGDNANKQHRRK-UHFFFAOYSA-N
XLogP1.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
4-[(3,4-dibromophenyl)methyl]pyrimidine
CID 174952380
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
1-(6-methyl-1,3-benzodioxol-5-yl)-2-pyrimidin-4-ylethanone
CID 116832872
4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
CID 68951760
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-pyrimidin-4-ylethyl)morpholine
CID 124989717
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine (CID 91734828) is 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine is c1cc(Cc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine?
The InChIKey is JRBGDNANKQHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-2-11-12(16-8-15-11)6-9(1)5-10-3-4-13-7-14-10/h1-4,6-7H,5,8H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine?
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine has a molecular weight of 214.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)pyrimidine is sourced from PubChem (CID 91734828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).