6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione

C14H15N3O3S — CID 82457476

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCc2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C14H15N3O3S/c1-18-7-13-16-12(5-14(21)17-13)15-6-9-2-3-10-11(4-9)20-8-19-10/h2-5H,6-8H2,1H3,(H2,15,16,17,21)
InChIKeyQBDISTVLZKRILS-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.63
Rot. Bonds5

About 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione

6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 82457476) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID82457476
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(NCc2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C14H15N3O3S/c1-18-7-13-16-12(5-14(21)17-13)15-6-9-2-3-10-11(4-9)20-8-19-10/h2-5H,6-8H2,1H3,(H2,15,16,17,21)
InChIKeyQBDISTVLZKRILS-UHFFFAOYSA-N
XLogP2.63
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-6-[(4-methoxyphenyl)methylamino]-1H-pyrimidine-4-thione
CID 82457482
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2-(methoxymethyl)pyrimidin-4-amine
CID 82456598
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352016
2-(methoxymethyl)-6-(2,4,4-trimethylpentan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457446
2-(1,3-benzodioxol-5-ylmethylamino)-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91905879
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione (CID 82457476) is 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(NCc2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is QBDISTVLZKRILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-18-7-13-16-12(5-14(21)17-13)15-6-9-2-3-10-11(4-9)20-8-19-10/h2-5H,6-8H2,1H3,(H2,15,16,17,21).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione?
6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 305.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).