5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine

C16H13N3O2S — CID 3235464

IUPAC5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESc1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H13N3O2S/c1-2-12(22-5-1)7-18-16-13(8-17-9-19-16)11-3-4-14-15(6-11)21-10-20-14/h1-6,8-9H,7,10H2,(H,17,18,19)
InChIKeyWXHGHNWLPZSBCN-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.55
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine (PubChem CID 3235464) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
PubChem CID3235464
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
SMILESc1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H13N3O2S/c1-2-12(22-5-1)7-18-16-13(8-17-9-19-16)11-3-4-14-15(6-11)21-10-20-14/h1-6,8-9H,7,10H2,(H,17,18,19)
InChIKeyWXHGHNWLPZSBCN-UHFFFAOYSA-N
XLogP3.55
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine (CID 3235464) is 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine is c1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is WXHGHNWLPZSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-2-12(22-5-1)7-18-16-13(8-17-9-19-16)11-3-4-14-15(6-11)21-10-20-14/h1-6,8-9H,7,10H2,(H,17,18,19).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 311.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 3235464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).