(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane

C18H24BrFN2O2 — CID 159812832

IUPAC(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane
SMILESC.C=C1N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CC)C[C@H]2C(=O)N1C
InChIInChI=1S/C17H20BrFN2O2.CH4/c1-4-12-8-14-16(22)21(3)10(2)20-17(14,9-23-12)13-7-11(18)5-6-15(13)19;/h5-7,12,14,20H,2,4,8-9H2,1,3H3;1H4/t12-,14-,17+;/m0./s1
InChIKeyNLGCUMPREDMEPC-DOZSWSKFSA-N
MW399.30 g/mol
LogP3.77
Rot. Bonds2

About (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane

(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane (PubChem CID 159812832) has the molecular formula C18H24BrFN2O2 and a molecular weight of 399.30 g/mol. Its IUPAC name is (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane.

Molecular Properties

Compound Name(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane
PubChem CID159812832
Molecular FormulaC18H24BrFN2O2
Molecular Weight399.30 g/mol
Exact Mass398.10
IUPAC Name(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane
SMILESC.C=C1N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CC)C[C@H]2C(=O)N1C
InChIInChI=1S/C17H20BrFN2O2.CH4/c1-4-12-8-14-16(22)21(3)10(2)20-17(14,9-23-12)13-7-11(18)5-6-15(13)19;/h5-7,12,14,20H,2,4,8-9H2,1,3H3;1H4/t12-,14-,17+;/m0./s1
InChIKeyNLGCUMPREDMEPC-DOZSWSKFSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane?
The IUPAC name of (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane (CID 159812832) is (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane.
What is the SMILES notation for (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane?
The canonical SMILES for (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane is C.C=C1N[C@@]2(c3cc(Br)ccc3F)CO[C@@H](CC)C[C@H]2C(=O)N1C.
What is the InChIKey of (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane?
The InChIKey is NLGCUMPREDMEPC-DOZSWSKFSA-N. The full InChI is InChI=1S/C17H20BrFN2O2.CH4/c1-4-12-8-14-16(22)21(3)10(2)20-17(14,9-23-12)13-7-11(18)5-6-15(13)19;/h5-7,12,14,20H,2,4,8-9H2,1,3H3;1H4/t12-,14-,17+;/m0./s1.
What are the key properties of (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane?
(4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane has a molecular weight of 399.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-8a-(5-bromo-2-fluorophenyl)-6-ethyl-3-methyl-2-methylidene-4a,5,6,8-tetrahydro-1H-pyrano[3,4-d]pyrimidin-4-one;methane is sourced from PubChem (CID 159812832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).