3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine

C21H27FN4OS — CID 67650071

IUPAC3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine
SMILESCC(N)(CCNC1=NCCCN1)C1CCc2cc(F)cc(-c3cccs3)c2O1
InChIInChI=1S/C21H27FN4OS/c1-21(23,7-10-26-20-24-8-3-9-25-20)18-6-5-14-12-15(22)13-16(19(14)27-18)17-4-2-11-28-17/h2,4,11-13,18H,3,5-10,23H2,1H3,(H2,24,25,26)
InChIKeyORVNLVFCOOADOJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.29
Rot. Bonds5

About 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine

3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine (PubChem CID 67650071) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine
PubChem CID67650071
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine
SMILESCC(N)(CCNC1=NCCCN1)C1CCc2cc(F)cc(-c3cccs3)c2O1
InChIInChI=1S/C21H27FN4OS/c1-21(23,7-10-26-20-24-8-3-9-25-20)18-6-5-14-12-15(22)13-16(19(14)27-18)17-4-2-11-28-17/h2,4,11-13,18H,3,5-10,23H2,1H3,(H2,24,25,26)
InChIKeyORVNLVFCOOADOJ-UHFFFAOYSA-N
XLogP3.29
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine?
The IUPAC name of 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine (CID 67650071) is 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine.
What is the SMILES notation for 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine?
The canonical SMILES for 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine is CC(N)(CCNC1=NCCCN1)C1CCc2cc(F)cc(-c3cccs3)c2O1.
What is the InChIKey of 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine?
The InChIKey is ORVNLVFCOOADOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-21(23,7-10-26-20-24-8-3-9-25-20)18-6-5-14-12-15(22)13-16(19(14)27-18)17-4-2-11-28-17/h2,4,11-13,18H,3,5-10,23H2,1H3,(H2,24,25,26).
What are the key properties of 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine?
3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine has a molecular weight of 402.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-8-thiophen-2-yl-3,4-dihydro-2H-chromen-2-yl)-1-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butane-1,3-diamine is sourced from PubChem (CID 67650071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).