2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine

C17H19N5OS — CID 118741354

IUPAC2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine
SMILESCc1ncc(-c2ccnc(SCCN(C)C)n2)c(-c2ccco2)n1
InChIInChI=1S/C17H19N5OS/c1-12-19-11-13(16(20-12)15-5-4-9-23-15)14-6-7-18-17(21-14)24-10-8-22(2)3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyXUSPSSMAMGWPCX-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.16
Rot. Bonds6

About 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine

2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 118741354) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID118741354
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine
SMILESCc1ncc(-c2ccnc(SCCN(C)C)n2)c(-c2ccco2)n1
InChIInChI=1S/C17H19N5OS/c1-12-19-11-13(16(20-12)15-5-4-9-23-15)14-6-7-18-17(21-14)24-10-8-22(2)3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyXUSPSSMAMGWPCX-UHFFFAOYSA-N
XLogP3.16
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine (CID 118741354) is 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine is Cc1ncc(-c2ccnc(SCCN(C)C)n2)c(-c2ccco2)n1.
What is the InChIKey of 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is XUSPSSMAMGWPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-19-11-13(16(20-12)15-5-4-9-23-15)14-6-7-18-17(21-14)24-10-8-22(2)3/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine?
2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 341.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(furan-2-yl)-2-methylpyrimidin-5-yl]pyrimidin-2-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 118741354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).