6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine

C14H14ClN3OS — CID 80547099

IUPAC6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2Cc3ccccc3O2)n1
InChIInChI=1S/C14H14ClN3OS/c1-20-14-17-12(15)7-13(18-14)16-8-10-6-9-4-2-3-5-11(9)19-10/h2-5,7,10H,6,8H2,1H3,(H,16,17,18)
InChIKeyWYHJECCUGTUMRK-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.27
Rot. Bonds4

About 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80547099) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80547099
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCC2Cc3ccccc3O2)n1
InChIInChI=1S/C14H14ClN3OS/c1-20-14-17-12(15)7-13(18-14)16-8-10-6-9-4-2-3-5-11(9)19-10/h2-5,7,10H,6,8H2,1H3,(H,16,17,18)
InChIKeyWYHJECCUGTUMRK-UHFFFAOYSA-N
XLogP3.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine (CID 80547099) is 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NCC2Cc3ccccc3O2)n1.
What is the InChIKey of 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is WYHJECCUGTUMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-20-14-17-12(15)7-13(18-14)16-8-10-6-9-4-2-3-5-11(9)19-10/h2-5,7,10H,6,8H2,1H3,(H,16,17,18).
What are the key properties of 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 307.81 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80547099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).