N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

C15H16F3N3O — CID 22422600

IUPACN-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESFC(F)(F)c1nc(NCc2ccco2)nc2c1CCCCC2
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)13-11-6-2-1-3-7-12(11)20-14(21-13)19-9-10-5-4-8-22-10/h4-5,8H,1-3,6-7,9H2,(H,19,20,21)
InChIKeyLDXRWYCEGHCRQY-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.97
Rot. Bonds3

About N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 22422600) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
PubChem CID22422600
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC NameN-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESFC(F)(F)c1nc(NCc2ccco2)nc2c1CCCCC2
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)13-11-6-2-1-3-7-12(11)20-14(21-13)19-9-10-5-4-8-22-10/h4-5,8H,1-3,6-7,9H2,(H,19,20,21)
InChIKeyLDXRWYCEGHCRQY-UHFFFAOYSA-N
XLogP3.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (CID 22422600) is N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is FC(F)(F)c1nc(NCc2ccco2)nc2c1CCCCC2.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is LDXRWYCEGHCRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)13-11-6-2-1-3-7-12(11)20-14(21-13)19-9-10-5-4-8-22-10/h4-5,8H,1-3,6-7,9H2,(H,19,20,21).
What are the key properties of N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 311.31 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 22422600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).