2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine

C17H17N5OS — CID 118741345

IUPAC2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine
SMILESNCCSc1nccc(-c2cnc(C3CC3)nc2-c2ccco2)n1
InChIInChI=1S/C17H17N5OS/c18-6-9-24-17-19-7-5-13(21-17)12-10-20-16(11-3-4-11)22-15(12)14-2-1-8-23-14/h1-2,5,7-8,10-11H,3-4,6,9,18H2
InChIKeyHCNJNCISBHSTSA-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine

2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine (PubChem CID 118741345) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine
PubChem CID118741345
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine
SMILESNCCSc1nccc(-c2cnc(C3CC3)nc2-c2ccco2)n1
InChIInChI=1S/C17H17N5OS/c18-6-9-24-17-19-7-5-13(21-17)12-10-20-16(11-3-4-11)22-15(12)14-2-1-8-23-14/h1-2,5,7-8,10-11H,3-4,6,9,18H2
InChIKeyHCNJNCISBHSTSA-UHFFFAOYSA-N
XLogP3.12
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine?
The IUPAC name of 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine (CID 118741345) is 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine.
What is the SMILES notation for 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine?
The canonical SMILES for 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine is NCCSc1nccc(-c2cnc(C3CC3)nc2-c2ccco2)n1.
What is the InChIKey of 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine?
The InChIKey is HCNJNCISBHSTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c18-6-9-24-17-19-7-5-13(21-17)12-10-20-16(11-3-4-11)22-15(12)14-2-1-8-23-14/h1-2,5,7-8,10-11H,3-4,6,9,18H2.
What are the key properties of 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine?
2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine has a molecular weight of 339.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclopropyl-4-(furan-2-yl)pyrimidin-5-yl]pyrimidin-2-yl]sulfanylethanamine is sourced from PubChem (CID 118741345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).